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 2xvm_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMVIRDENYF TDKYELTRTH SEVLEAVKVV KPGKTLDLGC GNGRNSLYLA DATA SEQUENCE ANGYDVDAWD KNAMSIANVE RIKSIENLDN LHTRVVDLNN LTFDRQYDFI DATA SEQUENCE LSTVVLMFLE AKTIPGLIAN MQRCTKPGGY NLIVAAMDTA DYPCTVGFPF DATA SEQUENCE AFKEGELRRY YEGWERVKYN EDVGELHRTD ANGNRIKLRF ATMLARKK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.582 177.584 -0.004 0.000 1.274 0 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 0 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1 M N 2.849 122.450 119.600 0.001 0.000 2.193 1 M HA 0.281 4.774 4.480 0.021 0.000 0.342 1 M C 1.046 177.335 176.300 -0.019 0.000 1.413 1 M CA 0.199 55.499 55.300 -0.000 0.000 1.191 1 M CB 0.710 33.319 32.600 0.015 0.000 1.633 1 M HN 0.671 nan 8.290 nan 0.000 0.458 2 V N 3.931 123.823 119.914 -0.036 0.000 3.660 2 V HA 0.217 4.349 4.120 0.021 0.000 0.276 2 V C 0.974 177.007 176.094 -0.101 0.000 1.317 2 V CA -0.184 62.075 62.300 -0.069 0.000 1.097 2 V CB -0.399 31.393 31.823 -0.052 0.000 0.863 2 V HN 0.579 nan 8.190 nan 0.000 0.438 3 I N 3.084 123.612 120.570 -0.070 0.000 2.668 3 I HA 0.256 4.439 4.170 0.021 0.000 0.285 3 I C 0.328 176.360 176.117 -0.142 0.000 1.168 3 I CA 0.734 61.993 61.300 -0.068 0.000 1.424 3 I CB -0.020 37.974 38.000 -0.009 0.000 1.377 3 I HN 0.322 nan 8.210 nan 0.000 0.560 4 R N 5.463 125.868 120.500 -0.158 0.000 2.402 4 R HA 0.265 4.618 4.340 0.021 0.000 0.290 4 R C -0.401 175.932 176.300 0.055 0.000 1.321 4 R CA -0.689 55.281 56.100 -0.216 0.000 1.283 4 R CB 0.735 30.837 30.300 -0.329 0.000 1.111 4 R HN 0.620 nan 8.270 nan 0.000 0.578 5 D N 0.128 120.633 120.400 0.175 0.000 2.567 5 D HA 0.004 4.656 4.640 0.021 0.000 0.275 5 D C 1.025 177.547 176.300 0.370 0.000 1.195 5 D CA -0.558 53.612 54.000 0.283 0.000 1.087 5 D CB 0.525 41.422 40.800 0.162 0.000 1.165 5 D HN 0.211 nan 8.370 nan 0.000 0.609 6 E N -0.292 120.044 120.200 0.227 0.000 2.478 6 E HA -0.125 4.238 4.350 0.021 0.000 0.198 6 E C 0.170 176.840 176.600 0.117 0.000 1.046 6 E CA 0.508 56.970 56.400 0.104 0.000 0.870 6 E CB -0.442 29.230 29.700 -0.046 0.000 0.818 6 E HN 0.349 nan 8.360 nan 0.000 0.527 7 N N 0.001 118.774 118.700 0.122 0.000 2.392 7 N HA -0.049 4.704 4.740 0.021 0.000 0.177 7 N C 1.326 176.873 175.510 0.062 0.000 1.066 7 N CA 0.287 53.380 53.050 0.073 0.000 0.895 7 N CB -0.366 38.143 38.487 0.035 0.000 0.988 7 N HN 0.239 nan 8.380 nan 0.000 0.457 8 Y N 1.022 121.314 120.300 -0.015 0.000 2.070 8 Y HA -0.165 4.397 4.550 0.020 0.000 0.279 8 Y C 1.695 177.452 175.900 -0.240 0.000 1.134 8 Y CA 1.755 59.738 58.100 -0.194 0.000 1.113 8 Y CB -0.466 37.786 38.460 -0.347 0.000 0.981 8 Y HN -0.167 nan 8.280 nan 0.000 0.487 9 F N -0.345 119.797 119.950 0.321 0.000 2.259 9 F HA -0.145 4.395 4.527 0.022 0.000 0.298 9 F C 2.422 178.311 175.800 0.149 0.000 1.088 9 F CA 1.588 59.767 58.000 0.298 0.000 1.358 9 F CB -1.205 38.017 39.000 0.370 0.000 1.040 9 F HN -0.019 nan 8.300 nan 0.000 0.505 10 T N -0.331 114.369 114.554 0.242 0.000 2.652 10 T HA -0.186 4.177 4.350 0.021 0.000 0.267 10 T C 1.352 176.069 174.700 0.029 0.000 1.039 10 T CA 1.918 64.092 62.100 0.124 0.000 1.153 10 T CB -0.344 68.572 68.868 0.081 0.000 0.863 10 T HN 0.157 nan 8.240 nan 0.000 0.428 11 D N 0.316 120.682 120.400 -0.057 0.000 2.213 11 D HA 0.054 4.706 4.640 0.021 0.000 0.205 11 D C 2.048 178.211 176.300 -0.229 0.000 0.961 11 D CA 0.726 54.651 54.000 -0.126 0.000 0.853 11 D CB -0.172 40.542 40.800 -0.143 0.000 0.967 11 D HN 0.303 nan 8.370 nan 0.000 0.496 12 K N -0.585 119.576 120.400 -0.399 0.000 2.103 12 K HA -0.078 4.254 4.320 0.021 0.000 0.204 12 K C 0.615 176.775 176.600 -0.734 0.000 1.052 12 K CA 0.941 56.806 56.287 -0.704 0.000 0.945 12 K CB 0.145 31.967 32.500 -1.130 0.000 0.722 12 K HN 0.135 nan 8.250 nan 0.000 0.443 13 Y N 0.525 120.820 120.300 -0.008 0.000 2.612 13 Y HA 0.230 4.793 4.550 0.021 0.000 0.250 13 Y C -0.557 175.358 175.900 0.025 0.000 1.175 13 Y CA -0.445 57.675 58.100 0.033 0.000 1.205 13 Y CB 0.627 39.146 38.460 0.099 0.000 1.201 13 Y HN 0.093 nan 8.280 nan 0.000 0.532 14 E N 0.132 120.386 120.200 0.089 0.000 2.637 14 E HA -0.219 4.143 4.350 0.021 0.000 0.265 14 E C -0.596 176.049 176.600 0.075 0.000 1.073 14 E CA 0.191 56.626 56.400 0.057 0.000 0.778 14 E CB -2.038 27.686 29.700 0.041 0.000 1.362 14 E HN 0.433 nan 8.360 nan 0.000 0.413 15 L N 0.508 121.798 121.223 0.113 0.000 2.439 15 L HA 0.268 4.620 4.340 0.021 0.000 0.261 15 L C 1.188 178.087 176.870 0.047 0.000 1.153 15 L CA -0.446 54.445 54.840 0.086 0.000 0.808 15 L CB 0.592 42.727 42.059 0.128 0.000 1.126 15 L HN -0.077 nan 8.230 nan 0.000 0.460 16 T N 1.218 115.780 114.554 0.013 0.000 2.930 16 T HA 0.072 4.435 4.350 0.021 0.000 0.306 16 T C 0.449 175.150 174.700 0.002 0.000 1.045 16 T CA -0.290 61.803 62.100 -0.012 0.000 1.134 16 T CB 0.390 69.234 68.868 -0.041 0.000 0.961 16 T HN 0.436 nan 8.240 nan 0.000 0.545 17 R N 1.785 122.277 120.500 -0.014 0.000 2.698 17 R HA 0.016 4.369 4.340 0.021 0.000 0.266 17 R C 0.104 176.378 176.300 -0.043 0.000 1.026 17 R CA -0.041 56.050 56.100 -0.016 0.000 1.102 17 R CB 0.150 30.426 30.300 -0.040 0.000 0.978 17 R HN 0.676 nan 8.270 nan 0.000 0.436 18 T N 4.005 118.526 114.554 -0.054 0.000 2.903 18 T HA -0.151 4.212 4.350 0.021 0.000 0.299 18 T C 0.358 174.993 174.700 -0.108 0.000 1.041 18 T CA 0.247 62.278 62.100 -0.116 0.000 1.138 18 T CB -0.066 68.601 68.868 -0.334 0.000 1.040 18 T HN 0.457 nan 8.240 nan 0.000 0.524 19 H N 2.312 121.296 119.070 -0.143 0.000 3.001 19 H HA 0.011 4.579 4.556 0.020 0.000 0.334 19 H C 1.183 176.431 175.328 -0.135 0.000 1.034 19 H CA 0.404 56.378 56.048 -0.124 0.000 1.420 19 H CB 0.654 30.351 29.762 -0.110 0.000 1.405 19 H HN 0.664 nan 8.280 nan 0.000 0.593 20 S N 3.806 119.357 115.700 -0.248 0.000 2.399 20 S HA -0.119 4.363 4.470 0.021 0.000 0.231 20 S C 1.710 176.340 174.600 0.050 0.000 1.022 20 S CA 0.915 59.053 58.200 -0.104 0.000 0.983 20 S CB 0.171 63.275 63.200 -0.161 0.000 0.803 20 S HN 0.649 nan 8.310 nan 0.000 0.480 21 E N 0.722 121.110 120.200 0.313 0.000 2.208 21 E HA 0.000 4.363 4.350 0.021 0.000 0.193 21 E C 2.168 178.816 176.600 0.080 0.000 0.988 21 E CA 0.465 56.964 56.400 0.164 0.000 0.828 21 E CB -0.321 29.449 29.700 0.117 0.000 0.763 21 E HN 0.350 nan 8.360 nan 0.000 0.478 22 V N 1.450 121.418 119.914 0.090 0.000 2.379 22 V HA -0.198 3.934 4.120 0.021 0.000 0.245 22 V C 2.467 178.546 176.094 -0.025 0.000 1.044 22 V CA 1.144 63.464 62.300 0.034 0.000 1.036 22 V CB -0.456 31.365 31.823 -0.003 0.000 0.664 22 V HN 0.197 nan 8.190 nan 0.000 0.453 23 L N -0.500 120.669 121.223 -0.090 0.000 2.131 23 L HA -0.142 4.210 4.340 0.021 0.000 0.210 23 L C 2.710 179.557 176.870 -0.037 0.000 1.092 23 L CA 1.326 56.098 54.840 -0.113 0.000 0.759 23 L CB -0.537 41.429 42.059 -0.155 0.000 0.903 23 L HN 0.341 nan 8.230 nan 0.000 0.435 24 E N 0.136 120.319 120.200 -0.028 0.000 2.072 24 E HA -0.137 4.226 4.350 0.021 0.000 0.190 24 E C 2.331 178.899 176.600 -0.053 0.000 0.982 24 E CA 1.206 57.590 56.400 -0.027 0.000 0.803 24 E CB -0.103 29.587 29.700 -0.016 0.000 0.755 24 E HN 0.425 nan 8.360 nan 0.000 0.453 25 A N 1.496 124.275 122.820 -0.069 0.000 1.917 25 A HA -0.188 4.144 4.320 0.021 0.000 0.219 25 A C 2.485 179.915 177.584 -0.256 0.000 1.182 25 A CA 2.146 54.075 52.037 -0.180 0.000 0.633 25 A CB -1.013 17.892 19.000 -0.159 0.000 0.819 25 A HN 0.226 nan 8.150 nan 0.000 0.448 26 V N -2.269 117.561 119.914 -0.141 0.000 3.026 26 V HA -0.159 3.974 4.120 0.021 0.000 0.265 26 V C 1.740 177.817 176.094 -0.029 0.000 1.121 26 V CA 2.188 64.447 62.300 -0.068 0.000 1.142 26 V CB -0.935 30.939 31.823 0.086 0.000 0.730 26 V HN 0.528 nan 8.190 nan 0.000 0.503 27 K N 0.936 121.308 120.400 -0.048 0.000 2.211 27 K HA 0.003 4.336 4.320 0.021 0.000 0.203 27 K C 1.977 178.540 176.600 -0.061 0.000 1.050 27 K CA 1.687 57.955 56.287 -0.032 0.000 0.945 27 K CB -0.038 32.449 32.500 -0.021 0.000 0.732 27 K HN 0.681 nan 8.250 nan 0.000 0.451 28 V N -3.115 116.718 119.914 -0.135 0.000 3.455 28 V HA 0.145 4.278 4.120 0.021 0.000 0.250 28 V C 0.664 176.586 176.094 -0.286 0.000 1.230 28 V CA -0.401 61.805 62.300 -0.156 0.000 1.105 28 V CB 0.466 32.230 31.823 -0.099 0.000 0.850 28 V HN -0.192 nan 8.190 nan 0.000 0.461 29 V N 3.859 123.473 119.914 -0.500 0.000 2.408 29 V HA 0.380 4.513 4.120 0.021 0.000 0.267 29 V C 0.417 176.410 176.094 -0.167 0.000 1.047 29 V CA -0.556 61.390 62.300 -0.591 0.000 0.937 29 V CB 0.469 31.683 31.823 -1.015 0.000 0.999 29 V HN 0.329 nan 8.190 nan 0.000 0.472 30 K N 5.709 126.056 120.400 -0.089 0.000 2.319 30 K HA 0.285 4.618 4.320 0.021 0.000 0.265 30 K C -2.292 174.144 176.600 -0.272 0.000 1.000 30 K CA -2.369 53.855 56.287 -0.103 0.000 0.943 30 K CB 0.022 32.480 32.500 -0.070 0.000 0.950 30 K HN 0.330 nan 8.250 nan 0.000 0.485 31 P HA 0.032 nan 4.420 nan 0.000 0.263 31 P C -0.108 176.885 177.300 -0.511 0.000 1.175 31 P CA 0.574 62.920 63.100 -1.256 0.000 0.761 31 P CB 0.509 31.745 31.700 -0.773 0.000 0.794 32 G N 1.711 110.337 108.800 -0.290 0.000 2.427 32 G HA2 0.226 4.199 3.960 0.021 0.000 0.306 32 G HA3 0.226 4.199 3.960 0.021 0.000 0.306 32 G C -1.455 173.549 174.900 0.173 0.000 1.280 32 G CA -0.701 44.402 45.100 0.004 0.000 0.837 32 G HN 0.199 nan 8.290 nan 0.000 0.482 33 K N 1.007 121.521 120.400 0.191 0.000 2.379 33 K HA 0.483 4.815 4.320 0.021 0.000 0.284 33 K C -0.554 176.294 176.600 0.414 0.000 1.044 33 K CA 0.354 56.790 56.287 0.248 0.000 0.974 33 K CB 0.938 33.514 32.500 0.126 0.000 0.962 33 K HN 0.446 nan 8.250 nan 0.000 0.474 34 T N 2.850 117.625 114.554 0.367 0.000 2.893 34 T HA 0.408 4.770 4.350 0.021 0.000 0.291 34 T C -1.096 173.501 174.700 -0.171 0.000 1.028 34 T CA -0.703 61.496 62.100 0.165 0.000 0.995 34 T CB 1.427 70.392 68.868 0.163 0.000 1.051 34 T HN 0.294 nan 8.240 nan 0.000 0.470 35 L N 3.034 123.886 121.223 -0.619 0.000 2.342 35 L HA 0.601 4.954 4.340 0.021 0.000 0.276 35 L C -1.264 175.123 176.870 -0.805 0.000 0.997 35 L CA -0.494 53.717 54.840 -1.049 0.000 0.838 35 L CB 1.341 42.307 42.059 -1.822 0.000 1.224 35 L HN 0.504 nan 8.230 nan 0.000 0.416 36 D N 5.227 125.210 120.400 -0.695 0.000 2.427 36 D HA 0.287 4.940 4.640 0.021 0.000 0.226 36 D C -0.831 175.204 176.300 -0.441 0.000 1.076 36 D CA -0.091 53.605 54.000 -0.506 0.000 0.849 36 D CB 0.671 41.252 40.800 -0.365 0.000 1.052 36 D HN 0.528 nan 8.370 nan 0.000 0.515 37 L N 3.646 124.644 121.223 -0.376 0.000 2.295 37 L HA 0.455 4.808 4.340 0.021 0.000 0.288 37 L C 1.254 178.063 176.870 -0.101 0.000 1.079 37 L CA -0.452 54.256 54.840 -0.219 0.000 0.830 37 L CB 0.906 42.845 42.059 -0.199 0.000 1.200 37 L HN 0.726 nan 8.230 nan 0.000 0.438 38 G N 2.065 110.844 108.800 -0.035 0.000 2.414 38 G HA2 -0.240 3.733 3.960 0.021 0.000 0.256 38 G HA3 -0.240 3.733 3.960 0.021 0.000 0.256 38 G C 0.716 175.589 174.900 -0.046 0.000 1.128 38 G CA -0.078 45.014 45.100 -0.013 0.000 0.944 38 G HN 0.940 nan 8.290 nan 0.000 0.500 39 C N -0.479 118.787 119.300 -0.057 0.000 2.430 39 C HA 0.450 4.923 4.460 0.021 0.000 0.288 39 C C 2.657 177.608 174.990 -0.065 0.000 1.448 39 C CA 0.655 59.623 59.018 -0.083 0.000 1.784 39 C CB -1.384 26.301 27.740 -0.093 0.000 1.776 39 C HN 2.519 nan 8.230 nan 0.000 0.547 40 G N 1.650 110.421 108.800 -0.048 0.000 2.596 40 G HA2 -0.339 3.634 3.960 0.021 0.000 0.295 40 G HA3 -0.339 3.634 3.960 0.021 0.000 0.295 40 G C 0.497 175.366 174.900 -0.052 0.000 1.240 40 G CA 0.663 45.733 45.100 -0.050 0.000 0.985 40 G HN 0.530 nan 8.290 nan 0.000 0.555 41 N N 2.793 121.463 118.700 -0.051 0.000 2.515 41 N HA 0.179 4.932 4.740 0.021 0.000 0.191 41 N C 1.763 177.228 175.510 -0.075 0.000 1.182 41 N CA 1.768 54.786 53.050 -0.053 0.000 0.879 41 N CB 0.112 38.578 38.487 -0.035 0.000 0.984 41 N HN 1.874 nan 8.380 nan 0.000 0.453 42 G N 1.834 110.583 108.800 -0.085 0.000 2.159 42 G HA2 -0.337 3.636 3.960 0.021 0.000 0.227 42 G HA3 -0.337 3.636 3.960 0.021 0.000 0.227 42 G C 1.165 175.983 174.900 -0.137 0.000 0.986 42 G CA 0.420 45.443 45.100 -0.129 0.000 0.651 42 G HN 0.542 nan 8.290 nan 0.000 0.523 43 R N 0.157 120.614 120.500 -0.073 0.000 2.091 43 R HA -0.077 4.276 4.340 0.021 0.000 0.238 43 R C 1.956 178.240 176.300 -0.026 0.000 1.136 43 R CA 1.858 57.943 56.100 -0.025 0.000 0.959 43 R CB -0.551 29.756 30.300 0.010 0.000 0.856 43 R HN 0.391 nan 8.270 nan 0.000 0.437 44 N N 0.437 119.108 118.700 -0.048 0.000 2.290 44 N HA -0.014 4.738 4.740 0.021 0.000 0.179 44 N C 1.763 177.241 175.510 -0.052 0.000 1.016 44 N CA 1.299 54.329 53.050 -0.032 0.000 0.871 44 N CB -0.134 38.309 38.487 -0.073 0.000 0.987 44 N HN 0.211 nan 8.380 nan 0.000 0.431 45 S N 1.397 117.021 115.700 -0.125 0.000 2.368 45 S HA 0.063 4.545 4.470 0.021 0.000 0.224 45 S C 2.150 176.637 174.600 -0.188 0.000 1.029 45 S CA 0.635 58.743 58.200 -0.154 0.000 0.988 45 S CB -0.147 62.953 63.200 -0.166 0.000 0.838 45 S HN 0.194 nan 8.310 nan 0.000 0.462 46 L N -0.273 120.763 121.223 -0.312 0.000 2.093 46 L HA -0.081 4.271 4.340 0.021 0.000 0.208 46 L C 2.281 178.890 176.870 -0.435 0.000 1.085 46 L CA 1.348 55.817 54.840 -0.618 0.000 0.755 46 L CB -0.586 40.678 42.059 -1.325 0.000 0.904 46 L HN 0.336 nan 8.230 nan 0.000 0.435 47 Y N 0.768 120.910 120.300 -0.263 0.000 2.128 47 Y HA -0.266 4.297 4.550 0.021 0.000 0.284 47 Y C 2.268 178.189 175.900 0.034 0.000 1.154 47 Y CA 1.647 59.786 58.100 0.065 0.000 1.149 47 Y CB -0.168 38.342 38.460 0.082 0.000 0.976 47 Y HN -0.009 nan 8.280 nan 0.000 0.505 48 L N -0.188 121.019 121.223 -0.027 0.000 2.027 48 L HA -0.178 4.175 4.340 0.021 0.000 0.206 48 L C 2.854 179.729 176.870 0.009 0.000 1.074 48 L CA 1.144 55.898 54.840 -0.143 0.000 0.745 48 L CB -1.131 40.806 42.059 -0.204 0.000 0.898 48 L HN 0.318 nan 8.230 nan 0.000 0.433 49 A N 0.239 123.045 122.820 -0.023 0.000 1.940 49 A HA -0.189 4.144 4.320 0.021 0.000 0.219 49 A C 2.466 180.056 177.584 0.010 0.000 1.176 49 A CA 1.813 53.851 52.037 0.001 0.000 0.631 49 A CB -0.720 18.238 19.000 -0.070 0.000 0.814 49 A HN 0.413 nan 8.150 nan 0.000 0.446 50 A N -0.813 122.011 122.820 0.006 0.000 2.121 50 A HA -0.046 4.286 4.320 0.021 0.000 0.218 50 A C 1.396 178.939 177.584 -0.068 0.000 1.154 50 A CA 1.122 53.173 52.037 0.024 0.000 0.679 50 A CB -0.269 18.845 19.000 0.190 0.000 0.795 50 A HN 0.512 nan 8.150 nan 0.000 0.458 51 N N -0.830 117.822 118.700 -0.081 0.000 2.401 51 N HA 0.246 4.998 4.740 0.021 0.000 0.264 51 N C 0.769 176.318 175.510 0.065 0.000 1.238 51 N CA 0.732 53.749 53.050 -0.055 0.000 0.889 51 N CB 0.800 39.171 38.487 -0.194 0.000 1.196 51 N HN 0.519 nan 8.380 nan 0.000 0.511 52 G N 0.563 109.384 108.800 0.035 0.000 2.143 52 G HA2 -0.290 3.682 3.960 0.021 0.000 0.249 52 G HA3 -0.290 3.682 3.960 0.021 0.000 0.249 52 G C -0.399 174.441 174.900 -0.100 0.000 0.981 52 G CA 0.000 45.074 45.100 -0.044 0.000 0.665 52 G HN 0.329 nan 8.290 nan 0.000 0.528 53 Y N 0.722 121.015 120.300 -0.012 0.000 2.320 53 Y HA 0.518 5.082 4.550 0.022 0.000 0.324 53 Y C 0.576 176.495 175.900 0.031 0.000 1.190 53 Y CA -1.193 56.928 58.100 0.035 0.000 1.215 53 Y CB 1.008 39.510 38.460 0.070 0.000 1.221 53 Y HN 0.103 nan 8.280 nan 0.000 0.486 54 D N 2.463 122.975 120.400 0.188 0.000 2.347 54 D HA 0.304 4.957 4.640 0.021 0.000 0.235 54 D C -1.375 175.039 176.300 0.190 0.000 1.149 54 D CA -0.013 54.087 54.000 0.166 0.000 0.850 54 D CB 0.907 41.807 40.800 0.167 0.000 1.061 54 D HN 0.271 nan 8.370 nan 0.000 0.487 55 V N 4.191 124.178 119.914 0.122 0.000 2.448 55 V HA 0.195 4.327 4.120 0.021 0.000 0.295 55 V C -0.104 176.032 176.094 0.070 0.000 1.025 55 V CA -0.980 61.349 62.300 0.048 0.000 0.859 55 V CB 1.908 33.706 31.823 -0.042 0.000 0.988 55 V HN 0.448 nan 8.190 nan 0.000 0.431 56 D N 4.271 124.649 120.400 -0.037 0.000 2.316 56 D HA 0.523 5.176 4.640 0.021 0.000 0.245 56 D C 0.063 176.093 176.300 -0.450 0.000 1.171 56 D CA 0.201 54.098 54.000 -0.171 0.000 0.856 56 D CB 1.876 42.455 40.800 -0.367 0.000 1.090 56 D HN 0.702 nan 8.370 nan 0.000 0.476 57 A N 3.797 126.525 122.820 -0.154 0.000 2.267 57 A HA 0.514 4.847 4.320 0.021 0.000 0.315 57 A C -1.120 176.571 177.584 0.178 0.000 1.297 57 A CA -0.805 51.159 52.037 -0.122 0.000 0.865 57 A CB 0.734 19.693 19.000 -0.070 0.000 1.165 57 A HN 0.371 nan 8.150 nan 0.000 0.513 58 W N 1.163 122.391 121.300 -0.120 0.000 2.702 58 W HA 0.698 5.370 4.660 0.019 0.000 0.331 58 W C -0.283 176.180 176.519 -0.093 0.000 1.049 58 W CA -0.727 56.557 57.345 -0.102 0.000 1.230 58 W CB 1.552 30.937 29.460 -0.126 0.000 1.408 58 W HN 0.729 nan 8.180 nan 0.000 0.492 59 D N 0.874 121.355 120.400 0.135 0.000 2.622 59 D HA 0.102 4.754 4.640 0.021 0.000 0.255 59 D C 0.376 176.685 176.300 0.015 0.000 1.246 59 D CA -0.406 53.625 54.000 0.052 0.000 0.795 59 D CB 2.252 43.059 40.800 0.011 0.000 1.369 59 D HN 0.426 nan 8.370 nan 0.000 0.425 60 K N 0.624 121.022 120.400 -0.004 0.000 2.400 60 K HA 0.069 4.401 4.320 0.021 0.000 0.194 60 K C 0.595 177.178 176.600 -0.029 0.000 1.033 60 K CA 0.126 56.401 56.287 -0.019 0.000 1.021 60 K CB 0.218 32.708 32.500 -0.017 0.000 0.808 60 K HN 0.030 nan 8.250 nan 0.000 0.505 61 N N 1.338 120.017 118.700 -0.035 0.000 2.402 61 N HA 0.105 4.858 4.740 0.021 0.000 0.252 61 N C 0.467 175.959 175.510 -0.030 0.000 1.118 61 N CA 0.155 53.181 53.050 -0.039 0.000 0.945 61 N CB 1.462 39.916 38.487 -0.053 0.000 1.147 61 N HN 0.322 nan 8.380 nan 0.000 0.495 62 A N 5.059 127.863 122.820 -0.027 0.000 1.933 62 A HA -0.182 4.150 4.320 0.021 0.000 0.218 62 A C 2.159 179.730 177.584 -0.022 0.000 1.175 62 A CA 1.120 53.143 52.037 -0.023 0.000 0.628 62 A CB -0.374 18.613 19.000 -0.021 0.000 0.814 62 A HN 0.810 nan 8.150 nan 0.000 0.444 63 M N -0.231 119.356 119.600 -0.023 0.000 2.117 63 M HA -0.154 4.339 4.480 0.021 0.000 0.262 63 M C 2.126 178.411 176.300 -0.025 0.000 1.065 63 M CA 2.108 57.396 55.300 -0.021 0.000 1.114 63 M CB -0.136 32.453 32.600 -0.020 0.000 1.361 63 M HN 0.401 nan 8.290 nan 0.000 0.408 64 S N 0.864 116.546 115.700 -0.030 0.000 2.368 64 S HA -0.084 4.399 4.470 0.021 0.000 0.224 64 S C 1.785 176.364 174.600 -0.035 0.000 1.029 64 S CA 1.191 59.370 58.200 -0.035 0.000 0.988 64 S CB -0.343 62.833 63.200 -0.040 0.000 0.838 64 S HN 0.455 nan 8.310 nan 0.000 0.462 65 I N 2.034 122.588 120.570 -0.026 0.000 2.315 65 I HA -0.110 4.072 4.170 0.021 0.000 0.248 65 I C 2.693 178.795 176.117 -0.025 0.000 1.117 65 I CA 1.052 62.340 61.300 -0.020 0.000 1.404 65 I CB -1.695 36.301 38.000 -0.007 0.000 1.071 65 I HN 0.226 nan 8.210 nan 0.000 0.419 66 A N 0.948 123.754 122.820 -0.024 0.000 1.933 66 A HA -0.264 4.069 4.320 0.021 0.000 0.218 66 A C 2.155 179.718 177.584 -0.034 0.000 1.175 66 A CA 2.172 54.195 52.037 -0.023 0.000 0.628 66 A CB -0.856 18.134 19.000 -0.017 0.000 0.814 66 A HN 0.449 nan 8.150 nan 0.000 0.444 67 N N 0.099 118.775 118.700 -0.041 0.000 2.106 67 N HA -0.127 4.625 4.740 0.021 0.000 0.188 67 N C 1.500 176.953 175.510 -0.095 0.000 1.029 67 N CA 1.806 54.821 53.050 -0.058 0.000 0.848 67 N CB -0.393 38.067 38.487 -0.046 0.000 1.007 67 N HN 0.158 nan 8.380 nan 0.000 0.423 68 V N 1.219 121.079 119.914 -0.090 0.000 2.332 68 V HA -0.174 3.958 4.120 0.021 0.000 0.248 68 V C 2.327 178.359 176.094 -0.102 0.000 1.055 68 V CA 1.607 63.838 62.300 -0.115 0.000 1.038 68 V CB -0.544 31.223 31.823 -0.094 0.000 0.651 68 V HN 0.348 nan 8.190 nan 0.000 0.450 69 E N 0.043 120.205 120.200 -0.064 0.000 2.077 69 E HA -0.221 4.142 4.350 0.021 0.000 0.193 69 E C 2.355 178.926 176.600 -0.049 0.000 0.989 69 E CA 1.296 57.669 56.400 -0.045 0.000 0.800 69 E CB -0.301 29.385 29.700 -0.022 0.000 0.746 69 E HN 0.564 nan 8.360 nan 0.000 0.452 70 R N 0.627 121.092 120.500 -0.058 0.000 2.073 70 R HA -0.095 4.258 4.340 0.021 0.000 0.234 70 R C 2.470 178.719 176.300 -0.085 0.000 1.134 70 R CA 1.248 57.317 56.100 -0.051 0.000 0.952 70 R CB -0.270 30.003 30.300 -0.046 0.000 0.850 70 R HN 0.110 nan 8.270 nan 0.000 0.433 71 I N 1.074 121.535 120.570 -0.182 0.000 2.252 71 I HA -0.257 3.926 4.170 0.021 0.000 0.245 71 I C 2.654 178.707 176.117 -0.106 0.000 1.102 71 I CA 1.257 62.375 61.300 -0.304 0.000 1.385 71 I CB -0.374 37.286 38.000 -0.568 0.000 1.064 71 I HN 0.252 nan 8.210 nan 0.000 0.414 72 K N 1.035 121.379 120.400 -0.092 0.000 2.044 72 K HA -0.224 4.109 4.320 0.021 0.000 0.210 72 K C 2.224 178.825 176.600 0.001 0.000 1.049 72 K CA 2.153 58.414 56.287 -0.043 0.000 0.927 72 K CB -0.035 32.427 32.500 -0.062 0.000 0.713 72 K HN 0.204 nan 8.250 nan 0.000 0.443 73 S N 1.029 116.728 115.700 -0.001 0.000 2.345 73 S HA -0.089 4.393 4.470 0.021 0.000 0.220 73 S C 1.968 176.597 174.600 0.048 0.000 1.031 73 S CA 1.406 59.618 58.200 0.020 0.000 0.996 73 S CB -0.285 62.924 63.200 0.015 0.000 0.882 73 S HN 0.287 nan 8.310 nan 0.000 0.445 74 I N 1.726 122.334 120.570 0.062 0.000 2.145 74 I HA -0.207 3.976 4.170 0.021 0.000 0.244 74 I C 2.166 178.367 176.117 0.139 0.000 1.075 74 I CA 1.299 62.666 61.300 0.112 0.000 1.332 74 I CB -0.357 37.744 38.000 0.169 0.000 1.033 74 I HN 0.231 nan 8.210 nan 0.000 0.410 75 E N 0.598 120.897 120.200 0.165 0.000 2.502 75 E HA -0.018 4.344 4.350 0.021 0.000 0.194 75 E C -0.044 176.627 176.600 0.119 0.000 1.062 75 E CA 0.079 56.599 56.400 0.199 0.000 0.867 75 E CB -0.426 29.470 29.700 0.327 0.000 0.888 75 E HN 0.527 nan 8.360 nan 0.000 0.510 76 N N 0.509 119.255 118.700 0.078 0.000 2.740 76 N HA -0.195 4.558 4.740 0.021 0.000 0.248 76 N C -0.788 174.741 175.510 0.032 0.000 1.062 76 N CA -0.060 53.018 53.050 0.046 0.000 0.704 76 N CB -1.309 37.203 38.487 0.041 0.000 0.968 76 N HN 0.116 nan 8.380 nan 0.000 0.547 77 L N 0.521 121.758 121.223 0.023 0.000 2.387 77 L HA 0.135 4.487 4.340 0.021 0.000 0.267 77 L C 0.823 177.657 176.870 -0.060 0.000 1.197 77 L CA -0.338 54.495 54.840 -0.011 0.000 1.070 77 L CB 0.325 42.372 42.059 -0.020 0.000 1.349 77 L HN 0.142 nan 8.230 nan 0.000 0.422 78 D N 0.947 121.325 120.400 -0.038 0.000 2.350 78 D HA -0.107 4.546 4.640 0.021 0.000 0.216 78 D C 1.296 177.540 176.300 -0.093 0.000 0.968 78 D CA 0.788 54.766 54.000 -0.036 0.000 0.894 78 D CB 0.098 40.905 40.800 0.012 0.000 0.909 78 D HN 0.543 nan 8.370 nan 0.000 0.520 79 N N 0.655 119.279 118.700 -0.127 0.000 2.295 79 N HA 0.031 4.784 4.740 0.021 0.000 0.221 79 N C -0.203 175.073 175.510 -0.391 0.000 1.129 79 N CA -0.249 52.700 53.050 -0.168 0.000 0.836 79 N CB 0.154 38.632 38.487 -0.014 0.000 1.040 79 N HN 0.084 nan 8.380 nan 0.000 0.494 80 L N 0.494 121.380 121.223 -0.563 0.000 2.362 80 L HA 0.506 4.859 4.340 0.021 0.000 0.275 80 L C -1.610 174.906 176.870 -0.591 0.000 0.998 80 L CA -0.730 53.839 54.840 -0.453 0.000 0.820 80 L CB 1.481 43.407 42.059 -0.222 0.000 1.270 80 L HN 0.170 nan 8.230 nan 0.000 0.415 81 H N 1.768 120.863 119.070 0.042 0.000 2.924 81 H HA 0.593 5.161 4.556 0.020 0.000 0.333 81 H C -0.505 174.899 175.328 0.127 0.000 0.979 81 H CA -0.553 55.546 56.048 0.084 0.000 1.326 81 H CB 1.543 31.377 29.762 0.119 0.000 1.600 81 H HN 0.701 nan 8.280 nan 0.000 0.520 82 T N 1.355 116.028 114.554 0.199 0.000 2.943 82 T HA 0.743 5.106 4.350 0.021 0.000 0.284 82 T C 0.048 174.854 174.700 0.177 0.000 1.015 82 T CA -1.087 61.125 62.100 0.186 0.000 1.042 82 T CB 1.808 70.724 68.868 0.079 0.000 1.055 82 T HN 0.555 nan 8.240 nan 0.000 0.500 83 R N 0.676 121.271 120.500 0.159 0.000 2.668 83 R HA 0.561 4.914 4.340 0.021 0.000 0.272 83 R C -1.518 174.744 176.300 -0.064 0.000 1.019 83 R CA -0.957 55.104 56.100 -0.065 0.000 0.894 83 R CB 2.675 32.732 30.300 -0.404 0.000 1.228 83 R HN 0.534 nan 8.270 nan 0.000 0.460 84 V N 3.799 123.663 119.914 -0.084 0.000 2.385 84 V HA 0.362 4.495 4.120 0.021 0.000 0.269 84 V C 0.227 176.251 176.094 -0.116 0.000 1.043 84 V CA -0.353 61.906 62.300 -0.069 0.000 0.906 84 V CB 1.017 32.810 31.823 -0.050 0.000 0.995 84 V HN 0.581 nan 8.190 nan 0.000 0.467 85 V N 1.477 121.330 119.914 -0.101 0.000 3.160 85 V HA 0.779 4.912 4.120 0.021 0.000 0.310 85 V C -1.291 174.774 176.094 -0.048 0.000 1.181 85 V CA -0.897 61.331 62.300 -0.120 0.000 1.047 85 V CB 2.530 34.241 31.823 -0.187 0.000 1.068 85 V HN 0.653 nan 8.190 nan 0.000 0.441 86 D N 0.759 121.136 120.400 -0.038 0.000 2.440 86 D HA 0.458 5.111 4.640 0.021 0.000 0.239 86 D C 0.721 177.032 176.300 0.019 0.000 1.084 86 D CA -0.402 53.595 54.000 -0.005 0.000 0.843 86 D CB 1.563 42.358 40.800 -0.008 0.000 1.097 86 D HN 0.619 nan 8.370 nan 0.000 0.531 87 L N 3.182 124.432 121.223 0.044 0.000 2.456 87 L HA -0.041 4.312 4.340 0.021 0.000 0.224 87 L C 1.347 178.246 176.870 0.047 0.000 1.148 87 L CA 0.633 55.515 54.840 0.071 0.000 0.825 87 L CB -0.268 41.835 42.059 0.073 0.000 0.937 87 L HN 0.399 nan 8.230 nan 0.000 0.450 88 N N -0.201 118.516 118.700 0.028 0.000 2.494 88 N HA -0.037 4.715 4.740 0.021 0.000 0.182 88 N C 0.106 175.624 175.510 0.012 0.000 1.076 88 N CA 0.386 53.445 53.050 0.014 0.000 0.908 88 N CB 0.219 38.714 38.487 0.014 0.000 0.967 88 N HN 0.244 nan 8.380 nan 0.000 0.449 89 N N 0.673 119.383 118.700 0.016 0.000 2.697 89 N HA 0.194 4.947 4.740 0.021 0.000 0.253 89 N C -1.819 173.699 175.510 0.013 0.000 1.604 89 N CA -0.199 52.857 53.050 0.009 0.000 0.772 89 N CB 1.421 39.908 38.487 -0.000 0.000 1.267 89 N HN 0.013 nan 8.380 nan 0.000 0.510 90 L N 0.912 122.159 121.223 0.041 0.000 2.513 90 L HA 0.567 4.920 4.340 0.021 0.000 0.261 90 L C -0.703 176.235 176.870 0.113 0.000 0.945 90 L CA -0.230 54.653 54.840 0.071 0.000 0.848 90 L CB 2.119 44.241 42.059 0.105 0.000 1.334 90 L HN 0.238 nan 8.230 nan 0.000 0.407 91 T N 0.792 115.409 114.554 0.105 0.000 2.893 91 T HA 0.870 5.232 4.350 0.021 0.000 0.291 91 T C -0.644 174.167 174.700 0.184 0.000 1.028 91 T CA -0.519 61.611 62.100 0.050 0.000 0.995 91 T CB 1.486 70.347 68.868 -0.012 0.000 1.051 91 T HN 0.568 nan 8.240 nan 0.000 0.470 92 F N -0.156 119.883 119.950 0.148 0.000 2.643 92 F HA 0.855 5.394 4.527 0.019 0.000 0.314 92 F C -0.082 175.838 175.800 0.200 0.000 1.096 92 F CA -1.278 56.858 58.000 0.228 0.000 0.953 92 F CB 1.509 40.783 39.000 0.456 0.000 1.345 92 F HN 0.550 nan 8.300 nan 0.000 0.468 93 D N -0.384 120.244 120.400 0.379 0.000 2.486 93 D HA 0.185 4.837 4.640 0.021 0.000 0.243 93 D C 0.311 176.736 176.300 0.208 0.000 1.146 93 D CA 0.131 54.251 54.000 0.200 0.000 0.821 93 D CB 0.509 41.373 40.800 0.107 0.000 1.201 93 D HN 0.484 nan 8.370 nan 0.000 0.525 94 R N 0.561 121.223 120.500 0.270 0.000 2.774 94 R HA 0.219 4.572 4.340 0.021 0.000 0.269 94 R C 0.114 176.359 176.300 -0.091 0.000 1.068 94 R CA -0.097 55.998 56.100 -0.007 0.000 1.180 94 R CB 0.534 30.709 30.300 -0.209 0.000 1.077 94 R HN 0.097 nan 8.270 nan 0.000 0.513 95 Q N 1.819 121.484 119.800 -0.224 0.000 2.257 95 Q HA 0.252 4.604 4.340 0.021 0.000 0.255 95 Q C -1.175 174.642 176.000 -0.304 0.000 0.920 95 Q CA 0.012 55.743 55.803 -0.120 0.000 0.927 95 Q CB 1.413 30.126 28.738 -0.042 0.000 1.229 95 Q HN 0.424 nan 8.270 nan 0.000 0.433 96 Y N 0.280 120.658 120.300 0.131 0.000 2.485 96 Y HA 0.206 4.769 4.550 0.022 0.000 0.345 96 Y C 1.015 177.017 175.900 0.170 0.000 0.998 96 Y CA -0.790 57.388 58.100 0.131 0.000 1.059 96 Y CB 1.560 40.082 38.460 0.102 0.000 1.234 96 Y HN 0.526 nan 8.280 nan 0.000 0.461 97 D N 1.143 121.760 120.400 0.363 0.000 2.289 97 D HA -0.042 4.610 4.640 0.021 0.000 0.207 97 D C -0.617 175.988 176.300 0.508 0.000 0.966 97 D CA 1.456 55.665 54.000 0.348 0.000 0.868 97 D CB 0.503 41.471 40.800 0.281 0.000 0.943 97 D HN 0.197 nan 8.370 nan 0.000 0.514 98 F N 1.036 121.156 119.950 0.283 0.000 2.651 98 F HA 0.378 4.919 4.527 0.023 0.000 0.329 98 F C -1.846 174.006 175.800 0.086 0.000 1.186 98 F CA -1.282 56.850 58.000 0.220 0.000 1.046 98 F CB 0.815 39.933 39.000 0.196 0.000 1.296 98 F HN -0.324 nan 8.300 nan 0.000 0.497 99 I N 7.277 127.805 120.570 -0.070 0.000 2.465 99 I HA 0.569 4.751 4.170 0.021 0.000 0.291 99 I C -1.116 174.699 176.117 -0.503 0.000 1.014 99 I CA -1.069 60.005 61.300 -0.376 0.000 1.093 99 I CB 2.026 39.926 38.000 -0.166 0.000 1.267 99 I HN 0.603 nan 8.210 nan 0.000 0.431 100 L N 2.609 123.444 121.223 -0.646 0.000 2.401 100 L HA 0.828 5.181 4.340 0.021 0.000 0.266 100 L C -0.550 176.112 176.870 -0.347 0.000 0.991 100 L CA -0.449 54.086 54.840 -0.508 0.000 0.818 100 L CB 2.163 43.819 42.059 -0.672 0.000 1.321 100 L HN 0.490 nan 8.230 nan 0.000 0.413 101 S N 1.077 116.638 115.700 -0.232 0.000 2.746 101 S HA 0.567 5.049 4.470 0.021 0.000 0.273 101 S C -0.514 174.000 174.600 -0.143 0.000 1.172 101 S CA -0.290 57.811 58.200 -0.165 0.000 1.116 101 S CB 0.861 64.002 63.200 -0.097 0.000 1.057 101 S HN 0.891 nan 8.310 nan 0.000 0.483 102 T N 0.841 115.295 114.554 -0.167 0.000 2.758 102 T HA 0.497 4.860 4.350 0.021 0.000 0.285 102 T C 0.685 175.347 174.700 -0.063 0.000 0.981 102 T CA -0.215 61.767 62.100 -0.196 0.000 0.965 102 T CB 0.634 69.267 68.868 -0.390 0.000 0.927 102 T HN 1.769 nan 8.240 nan 0.000 0.448 103 V N 0.735 120.645 119.914 -0.006 0.000 5.691 103 V HA -0.211 3.921 4.120 0.021 0.000 0.288 103 V C 0.370 176.551 176.094 0.145 0.000 0.615 103 V CA 1.142 63.487 62.300 0.074 0.000 0.619 103 V CB -3.041 28.843 31.823 0.101 0.000 0.296 103 V HN 0.778 nan 8.190 nan 0.000 0.834 104 V N 0.002 119.975 119.914 0.098 0.000 3.159 104 V HA 0.204 4.337 4.120 0.021 0.000 0.234 104 V C 1.987 178.143 176.094 0.104 0.000 1.313 104 V CA 0.962 63.383 62.300 0.202 0.000 1.271 104 V CB 0.467 32.349 31.823 0.098 0.000 1.053 104 V HN 0.554 nan 8.190 nan 0.000 0.476 105 L N 1.522 122.750 121.223 0.007 0.000 2.191 105 L HA -0.143 4.209 4.340 0.021 0.000 0.212 105 L C 2.655 179.495 176.870 -0.051 0.000 1.103 105 L CA 1.386 56.211 54.840 -0.025 0.000 0.769 105 L CB -0.532 41.518 42.059 -0.014 0.000 0.908 105 L HN 0.457 nan 8.230 nan 0.000 0.438 106 M N -2.061 117.370 119.600 -0.282 0.000 2.460 106 M HA -0.114 4.379 4.480 0.021 0.000 0.263 106 M C 1.471 177.490 176.300 -0.468 0.000 1.071 106 M CA 1.742 56.742 55.300 -0.499 0.000 1.096 106 M CB -1.133 30.752 32.600 -1.193 0.000 1.408 106 M HN 0.063 nan 8.290 nan 0.000 0.463 107 F N 1.553 121.464 119.950 -0.066 0.000 2.789 107 F HA 0.372 4.909 4.527 0.016 0.000 0.300 107 F C 1.076 176.908 175.800 0.053 0.000 1.132 107 F CA -0.151 57.878 58.000 0.048 0.000 1.404 107 F CB -0.359 38.662 39.000 0.034 0.000 1.114 107 F HN 0.035 nan 8.300 nan 0.000 0.584 108 L N -0.183 121.126 121.223 0.143 0.000 2.416 108 L HA 0.271 4.624 4.340 0.021 0.000 0.262 108 L C 0.491 177.394 176.870 0.055 0.000 1.093 108 L CA -0.912 53.971 54.840 0.071 0.000 0.801 108 L CB 0.621 42.666 42.059 -0.024 0.000 1.191 108 L HN -0.084 nan 8.230 nan 0.000 0.459 109 E N 0.232 120.447 120.200 0.026 0.000 2.392 109 E HA 0.059 4.422 4.350 0.021 0.000 0.264 109 E C 0.653 177.242 176.600 -0.019 0.000 1.024 109 E CA 0.121 56.540 56.400 0.031 0.000 0.903 109 E CB 1.160 30.871 29.700 0.019 0.000 0.963 109 E HN 0.702 nan 8.360 nan 0.000 0.432 110 A N 4.280 127.134 122.820 0.057 0.000 1.948 110 A HA -0.277 4.056 4.320 0.021 0.000 0.220 110 A C 1.896 179.451 177.584 -0.048 0.000 1.177 110 A CA 2.065 54.144 52.037 0.070 0.000 0.636 110 A CB -0.510 18.607 19.000 0.196 0.000 0.815 110 A HN 0.727 nan 8.150 nan 0.000 0.449 111 K N -1.187 119.202 120.400 -0.019 0.000 2.362 111 K HA -0.055 4.278 4.320 0.021 0.000 0.200 111 K C 1.422 177.985 176.600 -0.062 0.000 1.046 111 K CA 1.687 57.959 56.287 -0.025 0.000 0.952 111 K CB -0.592 31.907 32.500 -0.002 0.000 0.753 111 K HN 0.262 nan 8.250 nan 0.000 0.466 112 T N 1.524 116.016 114.554 -0.103 0.000 2.942 112 T HA 0.039 4.402 4.350 0.021 0.000 0.265 112 T C 1.739 176.334 174.700 -0.176 0.000 1.062 112 T CA 0.596 62.628 62.100 -0.112 0.000 1.139 112 T CB -0.017 68.788 68.868 -0.105 0.000 0.883 112 T HN 0.115 nan 8.240 nan 0.000 0.468 113 I N 1.611 121.989 120.570 -0.320 0.000 2.226 113 I HA -0.044 4.138 4.170 0.021 0.000 0.245 113 I C -0.734 175.226 176.117 -0.262 0.000 1.100 113 I CA 1.064 62.089 61.300 -0.458 0.000 1.374 113 I CB -2.338 35.064 38.000 -0.997 0.000 1.057 113 I HN 0.158 nan 8.210 nan 0.000 0.413 114 P HA -0.052 nan 4.420 nan 0.000 0.216 114 P C 1.791 179.102 177.300 0.017 0.000 1.153 114 P CA 1.543 64.702 63.100 0.099 0.000 0.844 114 P CB -0.211 31.587 31.700 0.164 0.000 0.787 115 G N -0.123 108.664 108.800 -0.021 0.000 2.422 115 G HA2 -0.213 3.760 3.960 0.021 0.000 0.218 115 G HA3 -0.213 3.760 3.960 0.021 0.000 0.218 115 G C 1.451 176.316 174.900 -0.058 0.000 1.140 115 G CA 0.398 45.479 45.100 -0.032 0.000 0.775 115 G HN 0.202 nan 8.290 nan 0.000 0.545 116 L N 0.766 121.946 121.223 -0.072 0.000 2.044 116 L HA 0.166 4.519 4.340 0.021 0.000 0.205 116 L C 2.655 179.502 176.870 -0.039 0.000 1.075 116 L CA 1.253 56.073 54.840 -0.033 0.000 0.747 116 L CB -0.432 41.607 42.059 -0.033 0.000 0.903 116 L HN 0.232 nan 8.230 nan 0.000 0.435 117 I N -0.204 120.286 120.570 -0.134 0.000 2.208 117 I HA -0.321 3.861 4.170 0.021 0.000 0.245 117 I C 2.591 178.642 176.117 -0.109 0.000 1.097 117 I CA 1.228 62.425 61.300 -0.172 0.000 1.363 117 I CB -0.711 36.999 38.000 -0.483 0.000 1.051 117 I HN 0.380 nan 8.210 nan 0.000 0.413 118 A N 0.846 123.625 122.820 -0.069 0.000 1.908 118 A HA -0.267 4.066 4.320 0.021 0.000 0.218 118 A C 2.136 179.697 177.584 -0.039 0.000 1.181 118 A CA 2.201 54.220 52.037 -0.031 0.000 0.627 118 A CB -0.744 18.253 19.000 -0.005 0.000 0.818 118 A HN 0.460 nan 8.150 nan 0.000 0.445 119 N N -0.224 118.421 118.700 -0.091 0.000 2.106 119 N HA -0.105 4.648 4.740 0.021 0.000 0.188 119 N C 1.762 177.223 175.510 -0.082 0.000 1.029 119 N CA 1.943 54.857 53.050 -0.226 0.000 0.848 119 N CB -0.385 37.822 38.487 -0.468 0.000 1.007 119 N HN 0.550 nan 8.380 nan 0.000 0.423 120 M N 0.477 120.149 119.600 0.121 0.000 2.080 120 M HA -0.178 4.315 4.480 0.021 0.000 0.260 120 M C 2.159 178.626 176.300 0.277 0.000 1.068 120 M CA 1.560 57.044 55.300 0.306 0.000 1.109 120 M CB -0.318 32.421 32.600 0.232 0.000 1.342 120 M HN 0.167 nan 8.290 nan 0.000 0.405 121 Q N -0.357 119.549 119.800 0.177 0.000 2.084 121 Q HA -0.194 4.158 4.340 0.021 0.000 0.202 121 Q C 2.159 178.357 176.000 0.330 0.000 0.978 121 Q CA 1.416 57.413 55.803 0.322 0.000 0.844 121 Q CB -0.317 28.499 28.738 0.130 0.000 0.898 121 Q HN 0.464 nan 8.270 nan 0.000 0.426 122 R N 0.075 120.680 120.500 0.176 0.000 2.120 122 R HA -0.091 4.262 4.340 0.021 0.000 0.234 122 R C 1.293 177.688 176.300 0.158 0.000 1.123 122 R CA 1.206 57.381 56.100 0.126 0.000 0.975 122 R CB -0.064 30.261 30.300 0.042 0.000 0.866 122 R HN 0.243 nan 8.270 nan 0.000 0.446 123 C N 0.957 120.391 119.300 0.224 0.000 2.578 123 C HA 0.235 4.708 4.460 0.021 0.000 0.285 123 C C 0.112 175.335 174.990 0.388 0.000 1.297 123 C CA -0.264 58.951 59.018 0.329 0.000 1.690 123 C CB -0.731 27.330 27.740 0.535 0.000 1.773 123 C HN 0.311 nan 8.230 nan 0.000 0.594 124 T N 1.775 116.530 114.554 0.336 0.000 2.771 124 T HA 0.204 4.566 4.350 0.021 0.000 0.281 124 T C 0.011 174.817 174.700 0.177 0.000 0.982 124 T CA -0.288 62.012 62.100 0.333 0.000 0.978 124 T CB 0.930 70.086 68.868 0.480 0.000 0.930 124 T HN 0.346 nan 8.240 nan 0.000 0.447 125 K N 3.438 123.922 120.400 0.140 0.000 2.414 125 K HA 0.151 4.483 4.320 0.021 0.000 0.272 125 K C -2.422 174.159 176.600 -0.031 0.000 0.993 125 K CA -1.347 54.972 56.287 0.053 0.000 0.964 125 K CB 0.026 32.562 32.500 0.059 0.000 0.925 125 K HN 0.288 nan 8.250 nan 0.000 0.487 126 P HA -0.057 nan 4.420 nan 0.000 0.265 126 P C 0.585 177.807 177.300 -0.128 0.000 1.193 126 P CA 0.705 63.719 63.100 -0.143 0.000 0.765 126 P CB 0.573 32.206 31.700 -0.113 0.000 0.823 127 G N 1.481 110.159 108.800 -0.204 0.000 2.199 127 G HA2 -0.159 3.813 3.960 0.021 0.000 0.254 127 G HA3 -0.159 3.813 3.960 0.021 0.000 0.254 127 G C 0.596 175.377 174.900 -0.199 0.000 0.982 127 G CA -0.104 44.883 45.100 -0.188 0.000 0.632 127 G HN 0.895 nan 8.290 nan 0.000 0.529 128 G N -1.075 107.651 108.800 -0.123 0.000 2.547 128 G HA2 0.629 4.602 3.960 0.021 0.000 0.291 128 G HA3 0.629 4.602 3.960 0.021 0.000 0.291 128 G C -0.759 174.182 174.900 0.067 0.000 1.211 128 G CA -0.747 44.411 45.100 0.098 0.000 0.950 128 G HN 0.316 nan 8.290 nan 0.000 0.504 129 Y N -1.125 119.363 120.300 0.313 0.000 2.536 129 Y HA 0.403 4.965 4.550 0.020 0.000 0.347 129 Y C 0.405 176.644 175.900 0.565 0.000 1.000 129 Y CA -0.791 57.557 58.100 0.412 0.000 1.051 129 Y CB 2.243 40.844 38.460 0.235 0.000 1.259 129 Y HN 0.460 nan 8.280 nan 0.000 0.468 130 N N 1.839 120.938 118.700 0.665 0.000 2.314 130 N HA 0.513 5.265 4.740 0.021 0.000 0.294 130 N C -2.000 173.633 175.510 0.206 0.000 1.029 130 N CA -0.751 52.510 53.050 0.352 0.000 0.845 130 N CB 2.231 40.799 38.487 0.135 0.000 1.321 130 N HN 0.353 nan 8.380 nan 0.000 0.481 131 L N 4.209 125.521 121.223 0.148 0.000 2.298 131 L HA 0.618 4.970 4.340 0.021 0.000 0.284 131 L C -1.429 175.382 176.870 -0.099 0.000 1.013 131 L CA -0.320 54.556 54.840 0.060 0.000 0.824 131 L CB 0.742 42.916 42.059 0.191 0.000 1.221 131 L HN 0.482 nan 8.230 nan 0.000 0.418 132 I N 5.554 126.039 120.570 -0.142 0.000 2.465 132 I HA 0.535 4.717 4.170 0.021 0.000 0.291 132 I C -1.016 175.030 176.117 -0.118 0.000 1.014 132 I CA -0.835 60.387 61.300 -0.130 0.000 1.093 132 I CB 2.176 40.095 38.000 -0.136 0.000 1.267 132 I HN 0.259 nan 8.210 nan 0.000 0.431 133 V N 5.210 125.073 119.914 -0.085 0.000 2.483 133 V HA 0.884 5.017 4.120 0.021 0.000 0.297 133 V C -0.307 175.851 176.094 0.107 0.000 1.027 133 V CA -0.386 61.900 62.300 -0.024 0.000 0.855 133 V CB 1.547 33.306 31.823 -0.106 0.000 0.995 133 V HN 0.854 nan 8.190 nan 0.000 0.424 134 A N 3.560 126.521 122.820 0.234 0.000 2.574 134 A HA 0.935 5.268 4.320 0.021 0.000 0.297 134 A C -0.239 177.459 177.584 0.190 0.000 1.062 134 A CA -0.180 52.022 52.037 0.275 0.000 0.686 134 A CB 1.536 20.765 19.000 0.381 0.000 1.285 134 A HN 1.563 nan 8.150 nan 0.000 0.403 135 A N 1.677 124.415 122.820 -0.136 0.000 2.483 135 A HA 0.565 4.897 4.320 0.021 0.000 0.238 135 A C 0.306 177.718 177.584 -0.287 0.000 1.070 135 A CA 0.486 52.194 52.037 -0.548 0.000 0.770 135 A CB -0.286 18.376 19.000 -0.564 0.000 1.008 135 A HN 0.838 nan 8.150 nan 0.000 0.497 136 M N 0.874 120.286 119.600 -0.313 0.000 2.705 136 M HA 0.404 4.897 4.480 0.021 0.000 0.311 136 M C -0.857 175.360 176.300 -0.139 0.000 1.214 136 M CA -0.515 54.692 55.300 -0.155 0.000 0.920 136 M CB 1.895 34.446 32.600 -0.082 0.000 1.687 136 M HN 0.778 nan 8.290 nan 0.000 0.481 137 D N 1.157 121.498 120.400 -0.097 0.000 2.492 137 D HA 0.534 5.187 4.640 0.021 0.000 0.248 137 D C -1.252 175.041 176.300 -0.011 0.000 1.101 137 D CA -0.113 53.853 54.000 -0.056 0.000 0.840 137 D CB 1.348 42.099 40.800 -0.083 0.000 1.209 137 D HN 0.677 nan 8.370 nan 0.000 0.524 138 T N -0.131 114.438 114.554 0.025 0.000 2.865 138 T HA 0.641 5.004 4.350 0.021 0.000 0.294 138 T C 1.139 175.855 174.700 0.026 0.000 1.119 138 T CA -0.294 61.832 62.100 0.043 0.000 1.007 138 T CB 1.338 70.259 68.868 0.088 0.000 1.225 138 T HN 0.191 nan 8.240 nan 0.000 0.515 139 A N 1.144 123.973 122.820 0.015 0.000 1.908 139 A HA -0.083 4.250 4.320 0.021 0.000 0.218 139 A C 1.922 179.474 177.584 -0.052 0.000 1.181 139 A CA 2.194 54.222 52.037 -0.014 0.000 0.627 139 A CB -1.147 17.847 19.000 -0.009 0.000 0.818 139 A HN 0.986 nan 8.150 nan 0.000 0.445 140 D N -2.205 118.174 120.400 -0.035 0.000 2.224 140 D HA -0.085 4.568 4.640 0.021 0.000 0.205 140 D C -0.139 175.844 176.300 -0.528 0.000 0.965 140 D CA 0.818 54.703 54.000 -0.193 0.000 0.852 140 D CB -0.342 40.406 40.800 -0.086 0.000 0.947 140 D HN 0.495 nan 8.370 nan 0.000 0.494 141 Y N 0.995 121.283 120.300 -0.020 0.000 2.592 141 Y HA 0.344 4.906 4.550 0.020 0.000 0.354 141 Y C -2.361 173.512 175.900 -0.045 0.000 1.063 141 Y CA -2.436 55.646 58.100 -0.030 0.000 1.205 141 Y CB 1.489 39.931 38.460 -0.031 0.000 1.106 141 Y HN -0.115 nan 8.280 nan 0.000 0.649 142 P HA -0.025 nan 4.420 nan 0.000 0.269 142 P C -0.028 177.271 177.300 -0.001 0.000 1.209 142 P CA -0.013 63.085 63.100 -0.004 0.000 0.776 142 P CB 1.402 33.084 31.700 -0.031 0.000 0.876 143 C N 4.111 123.396 119.300 -0.024 0.000 2.289 143 C HA 0.257 4.730 4.460 0.021 0.000 0.340 143 C C 1.673 176.620 174.990 -0.071 0.000 1.152 143 C CA 0.275 59.267 59.018 -0.044 0.000 1.650 143 C CB -1.871 25.850 27.740 -0.032 0.000 2.203 143 C HN 0.690 nan 8.230 nan 0.000 0.511 144 T N 1.183 115.685 114.554 -0.087 0.000 3.129 144 T HA 0.053 4.415 4.350 0.021 0.000 0.267 144 T C 1.065 175.679 174.700 -0.144 0.000 1.018 144 T CA 0.077 62.122 62.100 -0.093 0.000 0.903 144 T CB -0.118 68.712 68.868 -0.063 0.000 1.067 144 T HN 0.428 nan 8.240 nan 0.000 0.549 145 V N 1.124 120.890 119.914 -0.247 0.000 3.078 145 V HA 0.224 4.357 4.120 0.021 0.000 0.265 145 V C 2.307 178.163 176.094 -0.396 0.000 1.122 145 V CA 1.045 63.106 62.300 -0.397 0.000 1.141 145 V CB -1.505 29.866 31.823 -0.755 0.000 0.735 145 V HN 0.830 nan 8.190 nan 0.000 0.498 146 G N -0.505 108.138 108.800 -0.262 0.000 2.143 146 G HA2 -0.267 3.706 3.960 0.021 0.000 0.249 146 G HA3 -0.267 3.706 3.960 0.021 0.000 0.249 146 G C -0.118 174.751 174.900 -0.052 0.000 0.981 146 G CA -0.221 44.797 45.100 -0.135 0.000 0.665 146 G HN 0.355 nan 8.290 nan 0.000 0.528 147 F N 1.153 121.078 119.950 -0.042 0.000 2.578 147 F HA 0.295 4.829 4.527 0.011 0.000 0.381 147 F C 0.018 175.793 175.800 -0.043 0.000 1.069 147 F CA -1.389 56.559 58.000 -0.085 0.000 1.231 147 F CB 0.523 39.397 39.000 -0.210 0.000 1.086 147 F HN -0.056 nan 8.300 nan 0.000 0.564 148 P HA -0.096 nan 4.420 nan 0.000 0.226 148 P C -0.221 177.182 177.300 0.170 0.000 1.153 148 P CA 1.124 64.315 63.100 0.151 0.000 0.777 148 P CB 0.185 31.976 31.700 0.150 0.000 0.794 149 F N 0.394 120.327 119.950 -0.028 0.000 2.588 149 F HA 0.647 5.183 4.527 0.015 0.000 0.310 149 F C -1.688 174.015 175.800 -0.162 0.000 1.082 149 F CA -1.277 56.651 58.000 -0.119 0.000 0.929 149 F CB 1.976 40.857 39.000 -0.198 0.000 1.254 149 F HN -0.096 nan 8.300 nan 0.000 0.455 150 A N 4.223 126.162 122.820 -1.468 0.000 2.547 150 A HA 0.655 4.988 4.320 0.021 0.000 0.297 150 A C -1.898 174.905 177.584 -1.302 0.000 1.056 150 A CA -0.581 50.757 52.037 -1.165 0.000 0.688 150 A CB 0.547 19.277 19.000 -0.450 0.000 1.282 150 A HN 0.582 nan 8.150 nan 0.000 0.400 151 F N 1.822 121.354 119.950 -0.696 0.000 2.518 151 F HA 0.284 4.827 4.527 0.026 0.000 0.359 151 F C 1.225 176.930 175.800 -0.159 0.000 1.118 151 F CA 0.838 58.682 58.000 -0.260 0.000 1.287 151 F CB 0.827 39.844 39.000 0.029 0.000 1.132 151 F HN 0.485 nan 8.300 nan 0.000 0.587 152 K N 1.331 121.830 120.400 0.164 0.000 2.168 152 K HA 0.069 4.402 4.320 0.021 0.000 0.258 152 K C 0.164 176.848 176.600 0.141 0.000 1.010 152 K CA -0.822 55.530 56.287 0.109 0.000 0.929 152 K CB 0.417 32.976 32.500 0.098 0.000 0.998 152 K HN 0.489 nan 8.250 nan 0.000 0.479 153 E N 1.195 121.453 120.200 0.095 0.000 2.606 153 E HA -0.130 4.233 4.350 0.021 0.000 0.248 153 E C 0.551 177.214 176.600 0.105 0.000 1.005 153 E CA 1.291 57.749 56.400 0.097 0.000 0.946 153 E CB 0.048 29.792 29.700 0.073 0.000 0.928 153 E HN 0.808 nan 8.360 nan 0.000 0.494 154 G N 4.647 113.528 108.800 0.134 0.000 2.199 154 G HA2 -0.362 3.610 3.960 0.021 0.000 0.254 154 G HA3 -0.362 3.610 3.960 0.021 0.000 0.254 154 G C 0.894 175.848 174.900 0.090 0.000 0.982 154 G CA 0.558 45.716 45.100 0.096 0.000 0.632 154 G HN 0.618 nan 8.290 nan 0.000 0.529 155 E N -0.415 119.881 120.200 0.159 0.000 2.072 155 E HA 0.052 4.415 4.350 0.021 0.000 0.190 155 E C 2.467 179.221 176.600 0.255 0.000 0.982 155 E CA 1.260 57.791 56.400 0.217 0.000 0.803 155 E CB -0.117 29.837 29.700 0.424 0.000 0.755 155 E HN 0.522 nan 8.360 nan 0.000 0.453 156 L N 1.328 122.610 121.223 0.098 0.000 2.056 156 L HA -0.117 4.236 4.340 0.021 0.000 0.207 156 L C 2.420 179.389 176.870 0.164 0.000 1.078 156 L CA 1.685 56.523 54.840 -0.004 0.000 0.749 156 L CB -0.582 41.171 42.059 -0.509 0.000 0.901 156 L HN 0.020 nan 8.230 nan 0.000 0.433 157 R N 0.140 120.619 120.500 -0.035 0.000 2.113 157 R HA -0.257 4.096 4.340 0.021 0.000 0.244 157 R C 2.366 178.596 176.300 -0.116 0.000 1.142 157 R CA 2.091 57.945 56.100 -0.409 0.000 0.953 157 R CB -0.736 29.100 30.300 -0.772 0.000 0.860 157 R HN 0.330 nan 8.270 nan 0.000 0.438 158 R N -0.636 119.830 120.500 -0.055 0.000 2.075 158 R HA -0.081 4.271 4.340 0.021 0.000 0.232 158 R C 1.994 178.254 176.300 -0.067 0.000 1.126 158 R CA 1.718 57.774 56.100 -0.073 0.000 0.963 158 R CB -1.175 29.059 30.300 -0.110 0.000 0.858 158 R HN 0.413 nan 8.270 nan 0.000 0.435 159 Y N -1.009 119.284 120.300 -0.011 0.000 2.193 159 Y HA -0.207 4.356 4.550 0.022 0.000 0.285 159 Y C 0.960 176.642 175.900 -0.363 0.000 1.166 159 Y CA 1.735 59.766 58.100 -0.115 0.000 1.181 159 Y CB -0.174 38.272 38.460 -0.023 0.000 0.976 159 Y HN 0.112 nan 8.280 nan 0.000 0.520 160 Y N -0.695 119.578 120.300 -0.045 0.000 2.708 160 Y HA 0.137 4.699 4.550 0.020 0.000 0.287 160 Y C 1.683 177.568 175.900 -0.025 0.000 1.145 160 Y CA -0.476 57.505 58.100 -0.199 0.000 1.249 160 Y CB -0.070 38.230 38.460 -0.268 0.000 1.152 160 Y HN 0.008 nan 8.280 nan 0.000 0.532 161 E N 0.653 120.889 120.200 0.061 0.000 2.097 161 E HA -0.159 4.204 4.350 0.021 0.000 0.196 161 E C 2.301 178.984 176.600 0.139 0.000 1.000 161 E CA 1.688 58.125 56.400 0.061 0.000 0.804 161 E CB -0.315 29.394 29.700 0.015 0.000 0.740 161 E HN 0.466 nan 8.360 nan 0.000 0.454 162 G N -1.346 107.592 108.800 0.231 0.000 3.141 162 G HA2 0.033 4.005 3.960 0.021 0.000 0.218 162 G HA3 0.033 4.005 3.960 0.021 0.000 0.218 162 G C -0.551 174.536 174.900 0.312 0.000 1.170 162 G CA -0.456 44.783 45.100 0.232 0.000 0.769 162 G HN 0.026 nan 8.290 nan 0.000 0.546 163 W N 0.173 121.514 121.300 0.068 0.000 2.436 163 W HA 0.472 5.146 4.660 0.023 0.000 0.347 163 W C 0.398 176.950 176.519 0.055 0.000 1.136 163 W CA -1.644 55.753 57.345 0.087 0.000 1.286 163 W CB 0.801 30.390 29.460 0.215 0.000 1.253 163 W HN -0.074 nan 8.180 nan 0.000 0.617 164 E N 2.291 122.614 120.200 0.205 0.000 2.166 164 E HA 0.110 4.472 4.350 0.021 0.000 0.279 164 E C -0.276 176.438 176.600 0.189 0.000 1.095 164 E CA -0.253 56.227 56.400 0.133 0.000 0.888 164 E CB 0.344 30.073 29.700 0.049 0.000 1.041 164 E HN 0.301 nan 8.360 nan 0.000 0.414 165 R N 4.130 124.729 120.500 0.164 0.000 2.608 165 R HA 0.085 4.437 4.340 0.021 0.000 0.277 165 R C 1.137 177.526 176.300 0.150 0.000 1.341 165 R CA -0.399 55.801 56.100 0.167 0.000 1.199 165 R CB 0.567 30.951 30.300 0.140 0.000 1.156 165 R HN 0.447 nan 8.270 nan 0.000 0.558 166 V N 1.711 121.724 119.914 0.165 0.000 2.332 166 V HA -0.228 3.904 4.120 0.021 0.000 0.248 166 V C 1.020 177.186 176.094 0.119 0.000 1.055 166 V CA 1.664 64.053 62.300 0.148 0.000 1.038 166 V CB -0.358 31.587 31.823 0.203 0.000 0.651 166 V HN 0.551 nan 8.190 nan 0.000 0.450 167 K N -1.012 119.462 120.400 0.123 0.000 2.482 167 K HA 0.447 4.779 4.320 0.021 0.000 0.251 167 K C -1.977 174.705 176.600 0.137 0.000 0.936 167 K CA -0.685 55.659 56.287 0.096 0.000 0.791 167 K CB 2.076 34.603 32.500 0.046 0.000 1.213 167 K HN 0.083 nan 8.250 nan 0.000 0.428 168 Y N 3.887 124.190 120.300 0.005 0.000 2.362 168 Y HA 0.349 4.911 4.550 0.021 0.000 0.326 168 Y C -1.590 174.305 175.900 -0.008 0.000 1.083 168 Y CA -0.485 57.605 58.100 -0.015 0.000 1.073 168 Y CB 1.257 39.710 38.460 -0.012 0.000 1.211 168 Y HN 0.893 nan 8.280 nan 0.000 0.433 169 N N 1.739 120.111 118.700 -0.547 0.000 2.825 169 N HA 0.387 5.139 4.740 0.021 0.000 0.253 169 N C -1.592 173.665 175.510 -0.422 0.000 1.426 169 N CA -0.930 51.929 53.050 -0.317 0.000 0.851 169 N CB 1.736 40.155 38.487 -0.113 0.000 1.470 169 N HN 0.499 nan 8.380 nan 0.000 0.517 170 E N -0.856 119.236 120.200 -0.181 0.000 3.157 170 E HA 0.196 4.559 4.350 0.021 0.000 0.203 170 E C -1.052 175.511 176.600 -0.062 0.000 0.982 170 E CA -0.532 55.798 56.400 -0.117 0.000 1.217 170 E CB 0.198 29.873 29.700 -0.041 0.000 1.123 170 E HN 0.468 nan 8.360 nan 0.000 0.457 171 D N 1.067 121.434 120.400 -0.055 0.000 2.382 171 D HA 0.012 4.664 4.640 0.021 0.000 0.240 171 D C 0.242 176.516 176.300 -0.043 0.000 1.146 171 D CA 0.012 53.986 54.000 -0.044 0.000 0.897 171 D CB 1.234 42.014 40.800 -0.033 0.000 1.197 171 D HN -0.125 nan 8.370 nan 0.000 0.432 172 V N 1.544 121.387 119.914 -0.118 0.000 2.529 172 V HA 0.442 4.574 4.120 0.021 0.000 0.292 172 V C 1.137 177.212 176.094 -0.033 0.000 1.028 172 V CA 0.399 62.578 62.300 -0.203 0.000 1.074 172 V CB 0.739 32.335 31.823 -0.378 0.000 0.958 172 V HN 0.628 nan 8.190 nan 0.000 0.481 173 G N 4.077 112.946 108.800 0.117 0.000 3.015 173 G HA2 0.723 4.696 3.960 0.021 0.000 0.281 173 G HA3 0.723 4.696 3.960 0.021 0.000 0.281 173 G C -1.243 173.773 174.900 0.194 0.000 1.386 173 G CA -0.585 44.593 45.100 0.130 0.000 0.959 173 G HN 0.590 nan 8.290 nan 0.000 0.522 174 E N -0.495 119.773 120.200 0.114 0.000 2.248 174 E HA 0.421 4.784 4.350 0.021 0.000 0.267 174 E C -0.380 176.319 176.600 0.166 0.000 0.877 174 E CA -0.527 55.957 56.400 0.140 0.000 0.759 174 E CB 2.581 32.319 29.700 0.063 0.000 1.182 174 E HN 0.255 nan 8.360 nan 0.000 0.418 175 L N 1.917 123.286 121.223 0.243 0.000 2.466 175 L HA 0.122 4.475 4.340 0.021 0.000 0.257 175 L C 1.474 178.453 176.870 0.181 0.000 1.189 175 L CA -0.111 54.878 54.840 0.249 0.000 0.813 175 L CB 0.187 42.413 42.059 0.279 0.000 1.118 175 L HN 0.723 nan 8.230 nan 0.000 0.471 176 H N 1.146 120.279 119.070 0.106 0.000 2.363 176 H HA -0.029 4.538 4.556 0.019 0.000 0.301 176 H C 0.822 176.190 175.328 0.067 0.000 1.074 176 H CA 0.907 56.997 56.048 0.070 0.000 1.354 176 H CB 0.227 30.031 29.762 0.070 0.000 1.397 176 H HN 0.506 nan 8.280 nan 0.000 0.516 177 R N 0.800 121.352 120.500 0.086 0.000 2.679 177 R HA 0.213 4.566 4.340 0.021 0.000 0.269 177 R C -0.357 175.934 176.300 -0.015 0.000 1.076 177 R CA 0.305 56.413 56.100 0.014 0.000 1.160 177 R CB 0.453 30.801 30.300 0.079 0.000 1.054 177 R HN 0.279 nan 8.270 nan 0.000 0.507 178 T N -1.482 113.052 114.554 -0.033 0.000 2.930 178 T HA 0.305 4.667 4.350 0.021 0.000 0.290 178 T C -0.406 174.286 174.700 -0.014 0.000 1.052 178 T CA -1.017 61.066 62.100 -0.027 0.000 1.017 178 T CB 1.629 70.469 68.868 -0.047 0.000 1.137 178 T HN 0.734 nan 8.240 nan 0.000 0.511 179 D N 0.540 120.935 120.400 -0.008 0.000 2.478 179 D HA 0.465 5.118 4.640 0.021 0.000 0.274 179 D C 1.770 178.064 176.300 -0.010 0.000 1.234 179 D CA -0.391 53.605 54.000 -0.008 0.000 1.069 179 D CB -0.097 40.702 40.800 -0.002 0.000 1.113 179 D HN 0.653 nan 8.370 nan 0.000 0.571 180 A N -0.457 122.357 122.820 -0.010 0.000 2.032 180 A HA -0.272 4.061 4.320 0.021 0.000 0.221 180 A C 1.815 179.394 177.584 -0.008 0.000 1.165 180 A CA 2.182 54.213 52.037 -0.009 0.000 0.645 180 A CB -1.155 17.839 19.000 -0.009 0.000 0.807 180 A HN 0.662 nan 8.150 nan 0.000 0.453 181 N N -1.565 117.131 118.700 -0.007 0.000 2.270 181 N HA 0.271 5.023 4.740 0.021 0.000 0.198 181 N C 0.862 176.367 175.510 -0.008 0.000 1.117 181 N CA 1.038 54.085 53.050 -0.006 0.000 0.845 181 N CB 0.050 38.535 38.487 -0.004 0.000 0.980 181 N HN 0.529 nan 8.380 nan 0.000 0.486 182 G N 0.107 108.900 108.800 -0.012 0.000 2.153 182 G HA2 -0.280 3.693 3.960 0.021 0.000 0.252 182 G HA3 -0.280 3.693 3.960 0.021 0.000 0.252 182 G C -0.586 174.303 174.900 -0.018 0.000 0.994 182 G CA -0.107 44.982 45.100 -0.018 0.000 0.698 182 G HN 0.393 nan 8.290 nan 0.000 0.521 183 N N 0.410 119.104 118.700 -0.009 0.000 2.479 183 N HA 0.385 5.137 4.740 0.021 0.000 0.285 183 N C 0.641 176.152 175.510 0.001 0.000 1.075 183 N CA -0.483 52.565 53.050 -0.002 0.000 0.967 183 N CB 0.782 39.274 38.487 0.009 0.000 1.137 183 N HN 0.343 nan 8.380 nan 0.000 0.472 184 R N 1.290 121.791 120.500 0.001 0.000 2.537 184 R HA 0.087 4.440 4.340 0.021 0.000 0.281 184 R C 0.431 176.758 176.300 0.043 0.000 0.988 184 R CA 0.166 56.274 56.100 0.013 0.000 1.077 184 R CB 0.238 30.549 30.300 0.017 0.000 0.932 184 R HN 0.496 nan 8.270 nan 0.000 0.409 185 I N 3.733 124.336 120.570 0.054 0.000 2.683 185 I HA -0.092 4.091 4.170 0.021 0.000 0.286 185 I C 0.722 176.908 176.117 0.115 0.000 1.175 185 I CA 0.841 62.185 61.300 0.073 0.000 1.429 185 I CB 0.283 38.318 38.000 0.058 0.000 1.371 185 I HN 0.318 nan 8.210 nan 0.000 0.569 186 K N 7.664 128.142 120.400 0.130 0.000 2.159 186 K HA 0.733 5.066 4.320 0.021 0.000 0.266 186 K C -0.885 175.800 176.600 0.141 0.000 0.975 186 K CA -0.621 55.751 56.287 0.142 0.000 0.865 186 K CB 1.870 34.483 32.500 0.188 0.000 1.087 186 K HN 0.480 nan 8.250 nan 0.000 0.446 187 L N 2.168 123.408 121.223 0.029 0.000 2.518 187 L HA 0.436 4.788 4.340 0.021 0.000 0.257 187 L C -0.373 176.333 176.870 -0.272 0.000 0.980 187 L CA -1.060 53.715 54.840 -0.108 0.000 0.837 187 L CB 2.454 44.377 42.059 -0.227 0.000 1.410 187 L HN 0.497 nan 8.230 nan 0.000 0.410 188 R N 1.082 121.386 120.500 -0.326 0.000 2.490 188 R HA 0.491 4.844 4.340 0.021 0.000 0.280 188 R C -1.474 174.590 176.300 -0.392 0.000 1.077 188 R CA -0.104 55.843 56.100 -0.255 0.000 1.065 188 R CB 0.588 30.791 30.300 -0.161 0.000 1.003 188 R HN 0.204 nan 8.270 nan 0.000 0.470 189 F N 0.424 120.323 119.950 -0.085 0.000 2.493 189 F HA 0.342 4.880 4.527 0.018 0.000 0.329 189 F C 0.302 176.031 175.800 -0.118 0.000 1.126 189 F CA -0.972 56.989 58.000 -0.065 0.000 0.937 189 F CB 1.821 40.789 39.000 -0.054 0.000 1.146 189 F HN 0.541 nan 8.300 nan 0.000 0.442 190 A N 2.613 125.436 122.820 0.006 0.000 2.438 190 A HA 0.489 4.822 4.320 0.021 0.000 0.280 190 A C 0.020 177.491 177.584 -0.189 0.000 1.160 190 A CA 0.078 52.002 52.037 -0.190 0.000 0.821 190 A CB -0.479 18.359 19.000 -0.271 0.000 1.101 190 A HN 0.685 nan 8.150 nan 0.000 0.515 191 T N 4.176 118.556 114.554 -0.291 0.000 2.779 191 T HA 0.590 4.952 4.350 0.021 0.000 0.280 191 T C -0.373 174.141 174.700 -0.310 0.000 0.987 191 T CA -0.137 61.829 62.100 -0.223 0.000 0.966 191 T CB 0.750 69.544 68.868 -0.123 0.000 0.933 191 T HN 0.734 nan 8.240 nan 0.000 0.442 192 M N 4.690 124.168 119.600 -0.204 0.000 2.271 192 M HA 0.582 5.074 4.480 0.021 0.000 0.285 192 M C -2.197 174.067 176.300 -0.060 0.000 1.059 192 M CA -1.084 54.146 55.300 -0.116 0.000 0.940 192 M CB 1.654 34.194 32.600 -0.099 0.000 1.636 192 M HN 0.490 nan 8.290 nan 0.000 0.460 193 L N 5.140 126.381 121.223 0.030 0.000 2.298 193 L HA 0.909 5.262 4.340 0.021 0.000 0.284 193 L C -1.298 175.686 176.870 0.190 0.000 1.013 193 L CA 0.115 55.021 54.840 0.110 0.000 0.824 193 L CB 1.326 43.455 42.059 0.117 0.000 1.221 193 L HN 0.778 nan 8.230 nan 0.000 0.418 194 A N 5.470 128.436 122.820 0.244 0.000 2.401 194 A HA 0.829 5.162 4.320 0.021 0.000 0.310 194 A C -0.885 176.987 177.584 0.479 0.000 1.075 194 A CA -0.785 51.458 52.037 0.343 0.000 0.746 194 A CB 1.284 20.394 19.000 0.184 0.000 1.277 194 A HN 0.707 nan 8.150 nan 0.000 0.425 195 R N 1.493 122.142 120.500 0.248 0.000 2.437 195 R HA 0.378 4.730 4.340 0.021 0.000 0.310 195 R C -0.536 175.583 176.300 -0.302 0.000 0.955 195 R CA -0.561 55.375 56.100 -0.273 0.000 0.851 195 R CB 1.223 31.165 30.300 -0.597 0.000 1.161 195 R HN 0.787 nan 8.270 nan 0.000 0.446 196 K N 3.696 123.648 120.400 -0.747 0.000 2.298 196 K HA 0.104 4.436 4.320 0.021 0.000 0.280 196 K C -0.217 175.990 176.600 -0.655 0.000 1.032 196 K CA -0.392 55.106 56.287 -1.315 0.000 0.958 196 K CB 0.697 32.294 32.500 -1.504 0.000 0.978 196 K HN 0.371 nan 8.250 nan 0.000 0.472 197 K N 0.000 120.073 120.400 -0.545 0.000 2.780 197 K HA 0.000 4.333 4.320 0.021 0.000 0.191 197 K CA 0.000 56.111 56.287 -0.293 0.000 0.838 197 K CB 0.000 32.385 32.500 -0.191 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543