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 2q5w_1_E DATA FIRST_RESID 1 DATA SEQUENCE HMKQFEIVIE PIQTEQYREF TINEYQGAVV VFTGHVREWT KGVKTEYLEY DATA SEQUENCE EAYIPMAEKK LAQIGDEINE KWPGTITSIV HRIGPLQISD IAVLIAVSSP DATA SEQUENCE HRKDAYRANE YAIERIKEIV PIWKKEIWED GSKWQGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.313 175.328 -0.026 0.000 0.993 1 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 1 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 2 M N 5.040 124.353 119.600 -0.479 0.000 2.209 2 M HA 0.406 4.885 4.480 -0.002 0.000 0.355 2 M C -1.177 174.811 176.300 -0.519 0.000 1.171 2 M CA -0.312 54.749 55.300 -0.398 0.000 1.069 2 M CB 0.703 33.090 32.600 -0.355 0.000 1.622 2 M HN 0.729 nan 8.290 nan 0.000 0.459 3 K N 2.681 122.902 120.400 -0.298 0.000 2.208 3 K HA 0.217 4.535 4.320 -0.002 0.000 0.247 3 K C 0.440 176.817 176.600 -0.373 0.000 0.953 3 K CA -0.594 55.551 56.287 -0.236 0.000 0.837 3 K CB 1.956 34.430 32.500 -0.043 0.000 1.131 3 K HN 0.703 nan 8.250 nan 0.000 0.431 4 Q N 1.065 120.513 119.800 -0.586 0.000 2.112 4 Q HA -0.126 4.212 4.340 -0.002 0.000 0.206 4 Q C -0.632 174.788 176.000 -0.967 0.000 0.987 4 Q CA 1.720 56.854 55.803 -1.115 0.000 0.858 4 Q CB 0.112 28.205 28.738 -1.074 0.000 0.905 4 Q HN 0.452 nan 8.270 nan 0.000 0.420 5 F N 0.612 120.481 119.950 -0.135 0.000 2.496 5 F HA 0.361 4.887 4.527 -0.002 0.000 0.341 5 F C -0.629 175.148 175.800 -0.039 0.000 1.134 5 F CA -0.945 57.013 58.000 -0.069 0.000 0.968 5 F CB 1.575 40.547 39.000 -0.047 0.000 1.205 5 F HN 0.037 nan 8.300 nan 0.000 0.436 6 E N 2.728 122.998 120.200 0.117 0.000 2.433 6 E HA 0.607 4.956 4.350 -0.002 0.000 0.278 6 E C -1.786 174.854 176.600 0.067 0.000 0.976 6 E CA -1.042 55.408 56.400 0.084 0.000 0.793 6 E CB 2.542 32.284 29.700 0.070 0.000 1.311 6 E HN 0.236 nan 8.360 nan 0.000 0.460 7 I N 2.144 122.752 120.570 0.062 0.000 2.377 7 I HA 0.392 4.560 4.170 -0.002 0.000 0.293 7 I C 0.216 176.372 176.117 0.066 0.000 0.987 7 I CA -0.875 60.462 61.300 0.061 0.000 1.185 7 I CB 1.154 39.186 38.000 0.054 0.000 1.341 7 I HN 0.608 nan 8.210 nan 0.000 0.455 8 V N 4.700 124.650 119.914 0.060 0.000 3.074 8 V HA 0.599 4.718 4.120 -0.002 0.000 0.314 8 V C 0.159 176.288 176.094 0.058 0.000 1.117 8 V CA -0.525 61.811 62.300 0.059 0.000 1.014 8 V CB 2.818 34.675 31.823 0.057 0.000 1.057 8 V HN 0.749 nan 8.190 nan 0.000 0.438 9 I N -0.011 120.593 120.570 0.057 0.000 3.718 9 I HA 0.203 4.372 4.170 -0.002 0.000 0.297 9 I C 1.307 177.448 176.117 0.041 0.000 1.220 9 I CA 0.109 61.444 61.300 0.059 0.000 1.381 9 I CB 0.257 38.297 38.000 0.067 0.000 1.238 9 I HN 1.019 nan 8.210 nan 0.000 0.448 10 E N 3.157 123.378 120.200 0.035 0.000 2.422 10 E HA 0.100 4.449 4.350 -0.002 0.000 0.260 10 E C -2.381 174.228 176.600 0.014 0.000 1.108 10 E CA -1.863 54.552 56.400 0.024 0.000 0.943 10 E CB -0.808 28.907 29.700 0.026 0.000 0.961 10 E HN 0.096 nan 8.360 nan 0.000 0.443 11 P HA 0.022 nan 4.420 nan 0.000 0.264 11 P C -0.204 177.096 177.300 -0.001 0.000 1.183 11 P CA 0.360 63.455 63.100 -0.008 0.000 0.763 11 P CB 0.210 31.908 31.700 -0.004 0.000 0.807 12 I N 3.423 123.977 120.570 -0.026 0.000 2.618 12 I HA -0.047 4.121 4.170 -0.002 0.000 0.284 12 I C 0.965 177.109 176.117 0.045 0.000 1.146 12 I CA 0.368 61.669 61.300 0.002 0.000 1.425 12 I CB 0.183 38.124 38.000 -0.098 0.000 1.383 12 I HN 0.169 nan 8.210 nan 0.000 0.562 13 Q N 5.658 125.531 119.800 0.122 0.000 2.368 13 Q HA 0.170 4.508 4.340 -0.002 0.000 0.256 13 Q C 1.048 177.146 176.000 0.164 0.000 0.980 13 Q CA -0.236 55.620 55.803 0.088 0.000 0.887 13 Q CB 1.418 30.176 28.738 0.034 0.000 1.221 13 Q HN 0.814 nan 8.270 nan 0.000 0.458 14 T N -0.851 113.775 114.554 0.120 0.000 2.896 14 T HA -0.091 4.258 4.350 -0.002 0.000 0.263 14 T C 1.211 176.007 174.700 0.160 0.000 1.050 14 T CA 0.917 63.118 62.100 0.168 0.000 1.140 14 T CB 0.134 69.043 68.868 0.067 0.000 0.877 14 T HN 0.498 nan 8.240 nan 0.000 0.457 15 E N 1.814 122.051 120.200 0.060 0.000 2.118 15 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 15 E C 2.525 179.114 176.600 -0.019 0.000 0.992 15 E CA 1.517 57.929 56.400 0.021 0.000 0.804 15 E CB -0.298 29.402 29.700 -0.001 0.000 0.741 15 E HN 0.855 nan 8.360 nan 0.000 0.458 16 Q N 0.027 119.760 119.800 -0.112 0.000 2.226 16 Q HA -0.212 4.127 4.340 -0.002 0.000 0.204 16 Q C 1.443 177.261 176.000 -0.304 0.000 0.975 16 Q CA 1.443 57.096 55.803 -0.251 0.000 0.866 16 Q CB -0.421 28.071 28.738 -0.410 0.000 0.915 16 Q HN 0.422 nan 8.270 nan 0.000 0.440 17 Y N 1.007 121.299 120.300 -0.013 0.000 2.220 17 Y HA -0.039 4.510 4.550 -0.002 0.000 0.291 17 Y C 2.713 178.640 175.900 0.046 0.000 1.129 17 Y CA 1.201 59.293 58.100 -0.014 0.000 1.161 17 Y CB -0.203 38.220 38.460 -0.062 0.000 0.997 17 Y HN 0.065 nan 8.280 nan 0.000 0.522 18 R N 1.100 121.693 120.500 0.155 0.000 2.083 18 R HA -0.211 4.128 4.340 -0.002 0.000 0.237 18 R C 1.803 178.141 176.300 0.064 0.000 1.137 18 R CA 2.170 58.324 56.100 0.090 0.000 0.951 18 R CB -0.239 30.092 30.300 0.052 0.000 0.851 18 R HN 0.431 nan 8.270 nan 0.000 0.434 19 E N -0.344 119.878 120.200 0.036 0.000 2.077 19 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 19 E C 1.796 178.403 176.600 0.011 0.000 0.989 19 E CA 1.381 57.783 56.400 0.005 0.000 0.800 19 E CB -0.298 29.389 29.700 -0.022 0.000 0.746 19 E HN 0.347 nan 8.360 nan 0.000 0.452 20 F N 1.876 121.770 119.950 -0.092 0.000 2.126 20 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 20 F C 2.608 178.373 175.800 -0.058 0.000 1.096 20 F CA 2.000 59.943 58.000 -0.094 0.000 1.255 20 F CB -0.300 38.625 39.000 -0.125 0.000 0.997 20 F HN -0.007 nan 8.300 nan 0.000 0.479 21 T N -1.419 113.212 114.554 0.128 0.000 3.088 21 T HA 0.113 4.461 4.350 -0.002 0.000 0.259 21 T C 0.916 175.600 174.700 -0.026 0.000 1.122 21 T CA 0.166 62.304 62.100 0.065 0.000 1.095 21 T CB -0.808 68.135 68.868 0.126 0.000 0.930 21 T HN 0.141 nan 8.240 nan 0.000 0.508 22 I N 3.353 123.898 120.570 -0.042 0.000 2.474 22 I HA 0.399 4.568 4.170 -0.002 0.000 0.287 22 I C 0.026 176.107 176.117 -0.061 0.000 1.048 22 I CA -0.702 60.573 61.300 -0.041 0.000 1.383 22 I CB 0.688 38.668 38.000 -0.034 0.000 1.412 22 I HN 0.469 nan 8.210 nan 0.000 0.531 23 N N 2.596 121.277 118.700 -0.031 0.000 3.020 23 N HA 0.097 4.836 4.740 -0.002 0.000 0.248 23 N C -0.034 175.473 175.510 -0.004 0.000 1.480 23 N CA -0.948 52.093 53.050 -0.017 0.000 0.874 23 N CB 0.499 38.990 38.487 0.006 0.000 1.433 23 N HN 0.584 nan 8.380 nan 0.000 0.530 24 E N -1.172 119.010 120.200 -0.029 0.000 2.401 24 E HA -0.216 4.133 4.350 -0.002 0.000 0.199 24 E C 0.052 176.540 176.600 -0.188 0.000 1.023 24 E CA 1.135 57.462 56.400 -0.121 0.000 0.859 24 E CB -0.466 29.121 29.700 -0.190 0.000 0.780 24 E HN 0.655 nan 8.360 nan 0.000 0.523 25 Y N 0.979 121.247 120.300 -0.054 0.000 2.500 25 Y HA 0.120 4.669 4.550 -0.002 0.000 0.270 25 Y C 0.771 176.622 175.900 -0.082 0.000 1.134 25 Y CA -0.006 58.058 58.100 -0.060 0.000 1.293 25 Y CB 0.565 38.996 38.460 -0.047 0.000 1.063 25 Y HN -0.031 nan 8.280 nan 0.000 0.534 26 Q N 0.130 119.963 119.800 0.055 0.000 2.296 26 Q HA 0.312 4.651 4.340 -0.002 0.000 0.257 26 Q C 0.860 176.834 176.000 -0.042 0.000 0.942 26 Q CA 0.115 55.916 55.803 -0.003 0.000 0.939 26 Q CB 1.632 30.370 28.738 0.000 0.000 1.198 26 Q HN 0.407 nan 8.270 nan 0.000 0.429 27 G N 0.620 109.376 108.800 -0.074 0.000 3.044 27 G HA2 0.410 4.369 3.960 -0.002 0.000 0.223 27 G HA3 0.410 4.369 3.960 -0.002 0.000 0.223 27 G C 0.073 174.943 174.900 -0.050 0.000 1.123 27 G CA 0.385 45.443 45.100 -0.070 0.000 0.765 27 G HN 0.603 nan 8.290 nan 0.000 0.546 28 A N -0.014 122.773 122.820 -0.055 0.000 2.422 28 A HA 0.724 5.043 4.320 -0.002 0.000 0.302 28 A C -1.469 176.068 177.584 -0.080 0.000 1.041 28 A CA -0.408 51.590 52.037 -0.066 0.000 0.708 28 A CB 2.155 21.115 19.000 -0.067 0.000 1.257 28 A HN 0.314 nan 8.150 nan 0.000 0.414 29 V N 2.146 122.006 119.914 -0.090 0.000 2.588 29 V HA 0.547 4.666 4.120 -0.002 0.000 0.304 29 V C -0.521 175.489 176.094 -0.141 0.000 1.042 29 V CA -0.628 61.620 62.300 -0.087 0.000 0.877 29 V CB 1.735 33.536 31.823 -0.037 0.000 0.996 29 V HN 0.680 nan 8.190 nan 0.000 0.425 30 V N 5.170 124.985 119.914 -0.165 0.000 2.384 30 V HA 0.488 4.607 4.120 -0.002 0.000 0.287 30 V C -0.309 175.756 176.094 -0.048 0.000 1.020 30 V CA -0.528 61.663 62.300 -0.181 0.000 0.850 30 V CB 1.901 33.522 31.823 -0.336 0.000 0.987 30 V HN 0.623 nan 8.190 nan 0.000 0.436 31 V N 6.000 125.912 119.914 -0.002 0.000 2.378 31 V HA 0.431 4.550 4.120 -0.002 0.000 0.288 31 V C -0.572 175.575 176.094 0.088 0.000 1.016 31 V CA -0.543 61.781 62.300 0.040 0.000 0.840 31 V CB 1.484 33.320 31.823 0.022 0.000 0.994 31 V HN 0.719 nan 8.190 nan 0.000 0.431 32 F N 5.081 125.017 119.950 -0.024 0.000 2.420 32 F HA 0.704 5.230 4.527 -0.002 0.000 0.342 32 F C 0.493 176.271 175.800 -0.036 0.000 1.113 32 F CA -0.182 57.813 58.000 -0.008 0.000 1.059 32 F CB 1.551 40.547 39.000 -0.008 0.000 1.128 32 F HN 0.556 nan 8.300 nan 0.000 0.475 33 T N 2.532 116.617 114.554 -0.782 0.000 2.807 33 T HA 0.694 5.043 4.350 -0.002 0.000 0.279 33 T C -0.127 173.950 174.700 -1.038 0.000 0.993 33 T CA -0.745 60.912 62.100 -0.739 0.000 0.970 33 T CB 1.390 70.037 68.868 -0.368 0.000 0.950 33 T HN 0.933 nan 8.240 nan 0.000 0.441 34 G N 2.141 110.501 108.800 -0.734 0.000 2.335 34 G HA2 0.549 4.508 3.960 -0.002 0.000 0.314 34 G HA3 0.549 4.508 3.960 -0.002 0.000 0.314 34 G C -0.618 174.088 174.900 -0.323 0.000 1.129 34 G CA -0.575 44.333 45.100 -0.320 0.000 0.912 34 G HN 0.849 nan 8.290 nan 0.000 0.443 35 H N 1.170 120.158 119.070 -0.137 0.000 2.569 35 H HA 0.281 4.836 4.556 -0.002 0.000 0.357 35 H C -0.416 174.905 175.328 -0.012 0.000 1.153 35 H CA -0.713 55.285 56.048 -0.084 0.000 1.193 35 H CB 2.551 32.261 29.762 -0.086 0.000 1.602 35 H HN 0.221 nan 8.280 nan 0.000 0.523 36 V N 3.731 123.718 119.914 0.121 0.000 2.485 36 V HA 0.031 4.149 4.120 -0.002 0.000 0.287 36 V C 0.809 176.948 176.094 0.075 0.000 1.022 36 V CA 0.327 62.691 62.300 0.106 0.000 1.067 36 V CB -0.172 31.714 31.823 0.106 0.000 0.967 36 V HN 0.554 nan 8.190 nan 0.000 0.479 37 R N 2.848 123.379 120.500 0.053 0.000 2.486 37 R HA 0.533 4.872 4.340 -0.002 0.000 0.286 37 R C -0.417 175.856 176.300 -0.044 0.000 0.999 37 R CA -0.811 55.303 56.100 0.023 0.000 0.993 37 R CB 1.611 31.937 30.300 0.043 0.000 1.084 37 R HN 0.690 nan 8.270 nan 0.000 0.487 38 E N 0.618 120.761 120.200 -0.096 0.000 2.250 38 E HA 0.126 4.475 4.350 -0.002 0.000 0.269 38 E C -0.891 175.622 176.600 -0.145 0.000 1.018 38 E CA -0.363 55.842 56.400 -0.325 0.000 0.873 38 E CB 0.496 29.858 29.700 -0.563 0.000 1.134 38 E HN 0.546 nan 8.360 nan 0.000 0.403 39 W N 0.516 121.816 121.300 0.000 0.000 3.382 39 W HA -0.272 4.387 4.660 -0.002 0.000 0.323 39 W C 1.230 177.736 176.519 -0.022 0.000 1.237 39 W CA 0.638 57.975 57.345 -0.014 0.000 0.652 39 W CB -2.315 27.139 29.460 -0.010 0.000 2.310 39 W HN 0.679 nan 8.180 nan 0.000 1.304 40 T N -2.729 111.889 114.554 0.106 0.000 3.055 40 T HA 0.041 4.390 4.350 -0.002 0.000 0.265 40 T C 0.966 175.684 174.700 0.030 0.000 1.111 40 T CA 0.865 63.002 62.100 0.062 0.000 1.118 40 T CB 0.320 69.200 68.868 0.020 0.000 0.909 40 T HN 0.016 nan 8.240 nan 0.000 0.501 41 K N -0.185 120.225 120.400 0.016 0.000 2.331 41 K HA 0.582 4.901 4.320 -0.002 0.000 0.238 41 K C 1.499 178.122 176.600 0.039 0.000 1.058 41 K CA -0.439 55.825 56.287 -0.039 0.000 0.871 41 K CB 0.816 33.210 32.500 -0.177 0.000 1.292 41 K HN 0.027 nan 8.250 nan 0.000 0.470 42 G N 0.253 109.043 108.800 -0.017 0.000 2.408 42 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.217 42 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.217 42 G C 0.354 175.294 174.900 0.066 0.000 1.150 42 G CA 0.414 45.530 45.100 0.026 0.000 0.776 42 G HN 0.219 nan 8.290 nan 0.000 0.542 43 V N 1.132 121.013 119.914 -0.055 0.000 2.498 43 V HA 0.211 4.329 4.120 -0.002 0.000 0.279 43 V C 0.590 176.669 176.094 -0.025 0.000 1.048 43 V CA -1.049 61.219 62.300 -0.053 0.000 0.967 43 V CB 1.502 33.171 31.823 -0.256 0.000 0.988 43 V HN 0.297 nan 8.190 nan 0.000 0.473 44 K N 3.029 123.450 120.400 0.036 0.000 2.484 44 K HA 0.039 4.358 4.320 -0.002 0.000 0.280 44 K C 0.040 176.539 176.600 -0.169 0.000 1.013 44 K CA -0.014 56.131 56.287 -0.237 0.000 1.029 44 K CB 0.286 32.630 32.500 -0.260 0.000 0.902 44 K HN 0.788 nan 8.250 nan 0.000 0.481 45 T N 5.013 119.408 114.554 -0.264 0.000 2.779 45 T HA 0.034 4.383 4.350 -0.002 0.000 0.296 45 T C 0.894 175.518 174.700 -0.127 0.000 0.938 45 T CA -0.662 61.358 62.100 -0.134 0.000 1.119 45 T CB 1.035 69.818 68.868 -0.142 0.000 0.891 45 T HN 0.562 nan 8.240 nan 0.000 0.526 46 E N 2.281 122.449 120.200 -0.053 0.000 2.033 46 E HA 0.065 4.414 4.350 -0.002 0.000 0.189 46 E C 0.265 176.959 176.600 0.156 0.000 0.979 46 E CA 1.303 57.727 56.400 0.040 0.000 0.802 46 E CB 0.108 29.865 29.700 0.094 0.000 0.763 46 E HN 0.891 nan 8.360 nan 0.000 0.449 47 Y N -2.893 117.375 120.300 -0.053 0.000 2.818 47 Y HA 0.522 5.071 4.550 -0.002 0.000 0.341 47 Y C -1.378 174.489 175.900 -0.055 0.000 1.283 47 Y CA -1.246 56.828 58.100 -0.044 0.000 1.075 47 Y CB 0.647 39.086 38.460 -0.035 0.000 1.370 47 Y HN -0.256 nan 8.280 nan 0.000 0.448 48 L N 1.762 123.021 121.223 0.061 0.000 2.333 48 L HA 0.592 4.931 4.340 -0.002 0.000 0.269 48 L C -0.741 176.163 176.870 0.056 0.000 1.010 48 L CA -1.088 53.697 54.840 -0.092 0.000 0.818 48 L CB 2.055 44.072 42.059 -0.069 0.000 1.306 48 L HN 0.634 nan 8.230 nan 0.000 0.430 49 E N 1.660 121.779 120.200 -0.135 0.000 2.165 49 E HA 0.357 4.706 4.350 -0.002 0.000 0.266 49 E C -1.618 174.960 176.600 -0.037 0.000 0.889 49 E CA -0.470 55.935 56.400 0.008 0.000 0.756 49 E CB 2.244 31.908 29.700 -0.059 0.000 1.131 49 E HN 0.311 nan 8.360 nan 0.000 0.411 50 Y N 0.967 121.378 120.300 0.185 0.000 2.387 50 Y HA 0.293 4.842 4.550 -0.002 0.000 0.330 50 Y C 0.747 176.835 175.900 0.312 0.000 1.133 50 Y CA -0.322 57.938 58.100 0.266 0.000 1.152 50 Y CB 1.585 40.185 38.460 0.233 0.000 1.215 50 Y HN 0.364 nan 8.280 nan 0.000 0.466 51 E N 1.049 121.594 120.200 0.574 0.000 2.336 51 E HA 0.856 5.205 4.350 -0.002 0.000 0.267 51 E C -1.433 175.448 176.600 0.467 0.000 0.906 51 E CA -1.198 55.500 56.400 0.496 0.000 0.781 51 E CB 2.400 32.407 29.700 0.512 0.000 1.261 51 E HN 0.653 nan 8.360 nan 0.000 0.436 52 A N 1.344 124.392 122.820 0.381 0.000 2.572 52 A HA 0.328 4.647 4.320 -0.002 0.000 0.295 52 A C -1.930 175.904 177.584 0.418 0.000 1.072 52 A CA -0.622 51.575 52.037 0.267 0.000 0.691 52 A CB 1.002 20.036 19.000 0.057 0.000 1.291 52 A HN 0.596 nan 8.150 nan 0.000 0.404 53 Y N 3.804 124.255 120.300 0.253 0.000 2.636 53 Y HA 0.318 4.867 4.550 -0.001 0.000 0.341 53 Y C 0.959 176.905 175.900 0.077 0.000 1.169 53 Y CA -1.274 56.939 58.100 0.188 0.000 1.498 53 Y CB -0.550 38.047 38.460 0.228 0.000 1.362 53 Y HN 0.571 nan 8.280 nan 0.000 0.494 54 I N 6.572 127.256 120.570 0.189 0.000 2.127 54 I HA -0.230 3.939 4.170 -0.002 0.000 0.241 54 I C -0.351 175.709 176.117 -0.094 0.000 1.075 54 I CA 1.164 62.486 61.300 0.038 0.000 1.334 54 I CB -1.171 36.876 38.000 0.078 0.000 1.040 54 I HN 0.386 nan 8.210 nan 0.000 0.405 55 P HA -0.206 nan 4.420 nan 0.000 0.217 55 P C 1.861 178.974 177.300 -0.312 0.000 1.150 55 P CA 1.707 64.687 63.100 -0.199 0.000 0.832 55 P CB -0.103 31.499 31.700 -0.163 0.000 0.787 56 M N -0.420 118.817 119.600 -0.605 0.000 2.132 56 M HA -0.054 4.425 4.480 -0.002 0.000 0.263 56 M C 2.134 178.281 176.300 -0.254 0.000 1.065 56 M CA 1.797 56.818 55.300 -0.465 0.000 1.122 56 M CB -0.445 31.763 32.600 -0.654 0.000 1.365 56 M HN -0.119 nan 8.290 nan 0.000 0.411 57 A N 0.430 123.117 122.820 -0.221 0.000 1.908 57 A HA -0.215 4.103 4.320 -0.002 0.000 0.218 57 A C 1.845 179.360 177.584 -0.115 0.000 1.181 57 A CA 2.054 53.999 52.037 -0.154 0.000 0.627 57 A CB -0.829 18.090 19.000 -0.135 0.000 0.818 57 A HN 0.670 nan 8.150 nan 0.000 0.445 58 E N -0.340 119.807 120.200 -0.087 0.000 2.106 58 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 58 E C 2.048 178.606 176.600 -0.070 0.000 0.984 58 E CA 1.196 57.577 56.400 -0.032 0.000 0.806 58 E CB -0.147 29.558 29.700 0.008 0.000 0.750 58 E HN 0.581 nan 8.360 nan 0.000 0.458 59 K N 0.650 120.988 120.400 -0.103 0.000 2.097 59 K HA -0.089 4.230 4.320 -0.002 0.000 0.205 59 K C 2.053 178.566 176.600 -0.146 0.000 1.050 59 K CA 0.785 57.005 56.287 -0.111 0.000 0.938 59 K CB 0.128 32.565 32.500 -0.104 0.000 0.718 59 K HN -0.088 nan 8.250 nan 0.000 0.442 60 K N 0.851 121.163 120.400 -0.146 0.000 2.155 60 K HA -0.019 4.300 4.320 -0.002 0.000 0.203 60 K C 2.096 178.582 176.600 -0.190 0.000 1.052 60 K CA 0.792 56.992 56.287 -0.146 0.000 0.948 60 K CB -0.106 32.319 32.500 -0.125 0.000 0.728 60 K HN 0.169 nan 8.250 nan 0.000 0.448 61 L N 0.510 121.609 121.223 -0.207 0.000 2.056 61 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 61 L C 2.556 178.975 176.870 -0.750 0.000 1.078 61 L CA 1.219 55.893 54.840 -0.276 0.000 0.749 61 L CB -0.646 41.366 42.059 -0.079 0.000 0.901 61 L HN 0.076 nan 8.230 nan 0.000 0.433 62 A N -0.551 121.757 122.820 -0.854 0.000 1.933 62 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 62 A C 2.274 179.530 177.584 -0.548 0.000 1.175 62 A CA 1.773 53.145 52.037 -1.108 0.000 0.628 62 A CB -0.585 18.160 19.000 -0.426 0.000 0.814 62 A HN 0.490 nan 8.150 nan 0.000 0.444 63 Q N -0.363 119.252 119.800 -0.309 0.000 2.096 63 Q HA -0.183 4.155 4.340 -0.002 0.000 0.204 63 Q C 1.945 177.877 176.000 -0.113 0.000 0.982 63 Q CA 1.881 57.590 55.803 -0.158 0.000 0.850 63 Q CB -0.261 28.413 28.738 -0.107 0.000 0.901 63 Q HN 0.738 nan 8.270 nan 0.000 0.422 64 I N -0.020 120.462 120.570 -0.147 0.000 2.226 64 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 64 I C 2.328 178.470 176.117 0.041 0.000 1.100 64 I CA 1.002 62.292 61.300 -0.017 0.000 1.374 64 I CB -0.606 37.365 38.000 -0.049 0.000 1.057 64 I HN 0.344 nan 8.210 nan 0.000 0.413 65 G N 0.491 109.212 108.800 -0.131 0.000 2.440 65 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 65 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 65 G C 1.291 176.256 174.900 0.109 0.000 1.154 65 G CA 1.045 46.187 45.100 0.070 0.000 0.767 65 G HN 0.275 nan 8.290 nan 0.000 0.552 66 D N 0.461 120.873 120.400 0.019 0.000 2.144 66 D HA -0.036 4.603 4.640 -0.002 0.000 0.200 66 D C 2.487 178.823 176.300 0.060 0.000 0.978 66 D CA 0.766 54.794 54.000 0.046 0.000 0.833 66 D CB -0.193 40.611 40.800 0.006 0.000 0.961 66 D HN 0.468 nan 8.370 nan 0.000 0.470 67 E N 0.133 120.381 120.200 0.080 0.000 2.077 67 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 67 E C 2.299 178.944 176.600 0.075 0.000 0.989 67 E CA 0.518 56.976 56.400 0.096 0.000 0.800 67 E CB -0.018 29.819 29.700 0.229 0.000 0.746 67 E HN 0.301 nan 8.360 nan 0.000 0.452 68 I N 1.335 122.024 120.570 0.197 0.000 2.226 68 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 68 I C 2.343 178.605 176.117 0.242 0.000 1.100 68 I CA 1.060 62.544 61.300 0.307 0.000 1.374 68 I CB -0.231 37.973 38.000 0.341 0.000 1.057 68 I HN 0.102 nan 8.210 nan 0.000 0.413 69 N N 0.734 119.531 118.700 0.162 0.000 2.166 69 N HA -0.264 4.475 4.740 -0.002 0.000 0.186 69 N C 1.756 177.292 175.510 0.043 0.000 1.019 69 N CA 1.439 54.558 53.050 0.115 0.000 0.856 69 N CB 0.011 38.558 38.487 0.099 0.000 0.993 69 N HN 0.215 nan 8.380 nan 0.000 0.426 70 E N 0.292 120.490 120.200 -0.004 0.000 2.072 70 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 70 E C 1.512 178.008 176.600 -0.174 0.000 0.982 70 E CA 1.356 57.714 56.400 -0.070 0.000 0.803 70 E CB 0.066 29.724 29.700 -0.070 0.000 0.755 70 E HN 0.371 nan 8.360 nan 0.000 0.453 71 K N -1.178 119.044 120.400 -0.298 0.000 2.137 71 K HA 0.014 4.333 4.320 -0.002 0.000 0.202 71 K C 0.082 176.225 176.600 -0.762 0.000 1.052 71 K CA 0.636 56.503 56.287 -0.700 0.000 0.961 71 K CB 0.248 31.973 32.500 -1.291 0.000 0.741 71 K HN 0.146 nan 8.250 nan 0.000 0.452 72 W N 3.160 124.418 121.300 -0.070 0.000 2.148 72 W HA 0.266 4.925 4.660 -0.002 0.000 0.288 72 W C -2.697 173.814 176.519 -0.013 0.000 0.920 72 W CA -2.381 54.944 57.345 -0.033 0.000 1.904 72 W CB 0.439 29.883 29.460 -0.026 0.000 2.083 72 W HN -0.118 nan 8.180 nan 0.000 0.398 73 P HA 0.083 nan 4.420 nan 0.000 0.267 73 P C 1.041 178.397 177.300 0.095 0.000 1.200 73 P CA 1.453 64.599 63.100 0.077 0.000 0.772 73 P CB 1.289 33.002 31.700 0.023 0.000 0.855 74 G N 1.099 109.937 108.800 0.065 0.000 2.232 74 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.226 74 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.226 74 G C 0.314 175.250 174.900 0.060 0.000 0.996 74 G CA 0.299 45.426 45.100 0.045 0.000 0.626 74 G HN 0.876 nan 8.290 nan 0.000 0.509 75 T N -0.223 114.392 114.554 0.102 0.000 2.868 75 T HA 0.707 5.055 4.350 -0.002 0.000 0.292 75 T C 0.202 174.957 174.700 0.092 0.000 1.028 75 T CA -0.221 61.934 62.100 0.092 0.000 1.059 75 T CB 2.178 71.116 68.868 0.116 0.000 0.991 75 T HN 0.587 nan 8.240 nan 0.000 0.531 76 I N 1.039 121.660 120.570 0.085 0.000 2.545 76 I HA 0.409 4.578 4.170 -0.002 0.000 0.292 76 I C -0.244 175.960 176.117 0.145 0.000 1.040 76 I CA -0.822 60.548 61.300 0.118 0.000 1.068 76 I CB 2.613 40.660 38.000 0.078 0.000 1.251 76 I HN 0.693 nan 8.210 nan 0.000 0.424 77 T N 3.269 117.942 114.554 0.197 0.000 2.861 77 T HA 0.482 4.831 4.350 -0.002 0.000 0.287 77 T C -0.757 173.982 174.700 0.066 0.000 1.003 77 T CA -0.650 61.564 62.100 0.191 0.000 0.977 77 T CB 1.805 70.851 68.868 0.296 0.000 0.996 77 T HN 0.525 nan 8.240 nan 0.000 0.448 78 S N 2.361 118.061 115.700 -0.001 0.000 2.547 78 S HA 0.809 5.278 4.470 -0.002 0.000 0.281 78 S C -1.361 173.193 174.600 -0.078 0.000 1.118 78 S CA -0.709 57.336 58.200 -0.258 0.000 0.947 78 S CB 0.478 63.545 63.200 -0.222 0.000 1.053 78 S HN 0.600 nan 8.310 nan 0.000 0.482 79 I N 3.575 124.106 120.570 -0.065 0.000 2.569 79 I HA 0.592 4.760 4.170 -0.002 0.000 0.290 79 I C -0.888 175.172 176.117 -0.094 0.000 1.088 79 I CA -1.000 60.301 61.300 0.001 0.000 1.047 79 I CB 2.093 40.217 38.000 0.207 0.000 1.237 79 I HN 0.419 nan 8.210 nan 0.000 0.421 80 V N 5.636 125.385 119.914 -0.276 0.000 2.735 80 V HA 0.557 4.676 4.120 -0.002 0.000 0.310 80 V C -1.408 174.594 176.094 -0.153 0.000 1.061 80 V CA -0.207 61.957 62.300 -0.226 0.000 0.913 80 V CB 2.233 33.793 31.823 -0.438 0.000 1.005 80 V HN 0.739 nan 8.190 nan 0.000 0.428 81 H N 5.391 124.376 119.070 -0.143 0.000 2.538 81 H HA 0.527 5.082 4.556 -0.002 0.000 0.353 81 H C -0.617 174.623 175.328 -0.147 0.000 1.109 81 H CA -0.617 55.330 56.048 -0.167 0.000 1.192 81 H CB 1.975 31.648 29.762 -0.148 0.000 1.555 81 H HN 0.797 nan 8.280 nan 0.000 0.518 82 R N 4.064 124.524 120.500 -0.066 0.000 2.457 82 R HA 0.446 4.785 4.340 -0.002 0.000 0.284 82 R C -0.011 176.344 176.300 0.092 0.000 1.024 82 R CA -0.440 55.653 56.100 -0.011 0.000 1.025 82 R CB 0.664 30.898 30.300 -0.109 0.000 1.063 82 R HN 0.663 nan 8.270 nan 0.000 0.493 83 I N -0.767 119.876 120.570 0.121 0.000 3.445 83 I HA 0.822 4.991 4.170 -0.002 0.000 0.303 83 I C 0.265 176.501 176.117 0.199 0.000 1.129 83 I CA -0.627 60.801 61.300 0.214 0.000 0.989 83 I CB 1.673 39.803 38.000 0.216 0.000 1.314 83 I HN 0.816 nan 8.210 nan 0.000 0.488 84 G N 1.307 110.249 108.800 0.237 0.000 2.681 84 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.220 84 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.220 84 G C -3.019 172.010 174.900 0.215 0.000 1.353 84 G CA -0.401 44.813 45.100 0.189 0.000 0.872 84 G HN 0.715 nan 8.290 nan 0.000 0.557 85 P HA 0.549 nan 4.420 nan 0.000 0.276 85 P C -0.749 176.645 177.300 0.156 0.000 1.230 85 P CA -0.036 63.166 63.100 0.171 0.000 0.776 85 P CB 1.224 32.921 31.700 -0.005 0.000 0.888 86 L N 3.493 124.855 121.223 0.232 0.000 2.385 86 L HA 0.352 4.691 4.340 -0.002 0.000 0.273 86 L C 0.529 177.501 176.870 0.169 0.000 0.990 86 L CA -0.518 54.428 54.840 0.177 0.000 0.821 86 L CB 1.727 43.924 42.059 0.231 0.000 1.279 86 L HN 0.274 nan 8.230 nan 0.000 0.412 87 Q N 2.172 122.029 119.800 0.095 0.000 2.237 87 Q HA 0.434 4.773 4.340 -0.002 0.000 0.219 87 Q C -0.212 175.832 176.000 0.073 0.000 0.999 87 Q CA -0.904 54.948 55.803 0.082 0.000 0.959 87 Q CB 1.244 30.000 28.738 0.031 0.000 1.173 87 Q HN 0.312 nan 8.270 nan 0.000 0.527 88 I N 1.353 121.952 120.570 0.048 0.000 2.752 88 I HA -0.151 4.017 4.170 -0.002 0.000 0.289 88 I C 0.936 177.080 176.117 0.045 0.000 1.197 88 I CA 0.886 62.201 61.300 0.026 0.000 1.432 88 I CB -0.580 37.407 38.000 -0.021 0.000 1.359 88 I HN 0.752 nan 8.210 nan 0.000 0.571 89 S N 1.813 117.555 115.700 0.069 0.000 2.929 89 S HA -0.171 4.298 4.470 -0.002 0.000 0.271 89 S C 0.278 174.983 174.600 0.174 0.000 1.295 89 S CA 0.954 59.227 58.200 0.121 0.000 1.277 89 S CB -1.214 62.022 63.200 0.061 0.000 1.557 89 S HN 0.786 nan 8.310 nan 0.000 0.666 90 D N 0.936 121.384 120.400 0.080 0.000 2.423 90 D HA 0.295 4.934 4.640 -0.002 0.000 0.238 90 D C 0.636 176.862 176.300 -0.123 0.000 1.142 90 D CA 0.147 54.152 54.000 0.009 0.000 0.884 90 D CB 0.264 41.066 40.800 0.004 0.000 1.199 90 D HN 0.381 nan 8.370 nan 0.000 0.438 91 I N 1.929 122.335 120.570 -0.274 0.000 2.505 91 I HA 0.055 4.224 4.170 -0.002 0.000 0.287 91 I C 1.291 177.175 176.117 -0.388 0.000 1.104 91 I CA -0.109 60.875 61.300 -0.528 0.000 1.387 91 I CB 1.089 38.801 38.000 -0.481 0.000 1.404 91 I HN 0.412 nan 8.210 nan 0.000 0.528 92 A N 6.151 128.706 122.820 -0.442 0.000 1.984 92 A HA 0.223 4.542 4.320 -0.002 0.000 0.214 92 A C 0.698 177.746 177.584 -0.892 0.000 1.173 92 A CA 0.547 52.224 52.037 -0.599 0.000 0.673 92 A CB 0.457 19.127 19.000 -0.550 0.000 0.830 92 A HN 0.489 nan 8.150 nan 0.000 0.453 93 V N -0.539 118.978 119.914 -0.662 0.000 2.932 93 V HA 0.663 4.782 4.120 -0.002 0.000 0.307 93 V C -1.900 173.986 176.094 -0.346 0.000 1.147 93 V CA -0.715 61.249 62.300 -0.559 0.000 0.951 93 V CB 2.021 33.593 31.823 -0.418 0.000 1.031 93 V HN 0.433 nan 8.190 nan 0.000 0.426 94 L N 6.372 127.419 121.223 -0.293 0.000 2.436 94 L HA 0.744 5.083 4.340 -0.002 0.000 0.268 94 L C -1.600 175.175 176.870 -0.158 0.000 0.974 94 L CA -0.387 54.306 54.840 -0.246 0.000 0.826 94 L CB 1.899 43.721 42.059 -0.395 0.000 1.291 94 L HN 0.709 nan 8.230 nan 0.000 0.406 95 I N 4.599 125.172 120.570 0.004 0.000 2.466 95 I HA 0.662 4.831 4.170 -0.002 0.000 0.289 95 I C -0.370 175.774 176.117 0.045 0.000 1.026 95 I CA -0.452 60.871 61.300 0.039 0.000 1.078 95 I CB 2.063 40.125 38.000 0.103 0.000 1.249 95 I HN 0.676 nan 8.210 nan 0.000 0.429 96 A N 6.459 129.301 122.820 0.036 0.000 2.318 96 A HA 0.851 5.170 4.320 -0.002 0.000 0.317 96 A C -0.949 176.670 177.584 0.058 0.000 1.159 96 A CA -0.517 51.553 52.037 0.055 0.000 0.799 96 A CB 1.270 20.329 19.000 0.099 0.000 1.194 96 A HN 0.431 nan 8.150 nan 0.000 0.479 97 V N 2.620 122.548 119.914 0.022 0.000 2.531 97 V HA 0.602 4.721 4.120 -0.002 0.000 0.301 97 V C 0.299 176.381 176.094 -0.020 0.000 1.034 97 V CA -0.367 61.938 62.300 0.009 0.000 0.865 97 V CB 1.801 33.602 31.823 -0.036 0.000 0.995 97 V HN 1.093 nan 8.190 nan 0.000 0.424 98 S N 3.222 118.926 115.700 0.006 0.000 2.651 98 S HA 0.899 5.368 4.470 -0.002 0.000 0.291 98 S C -0.357 174.238 174.600 -0.009 0.000 1.141 98 S CA -0.580 57.614 58.200 -0.011 0.000 1.027 98 S CB 1.955 65.159 63.200 0.006 0.000 1.043 98 S HN 0.869 nan 8.310 nan 0.000 0.530 99 S N 0.756 116.444 115.700 -0.021 0.000 2.552 99 S HA 0.559 5.028 4.470 -0.002 0.000 0.272 99 S C -2.556 172.024 174.600 -0.033 0.000 1.150 99 S CA -1.158 57.039 58.200 -0.005 0.000 0.849 99 S CB 1.250 64.451 63.200 0.002 0.000 1.113 99 S HN 0.451 nan 8.310 nan 0.000 0.458 100 P HA -0.009 nan 4.420 nan 0.000 0.215 100 P C -0.177 176.884 177.300 -0.397 0.000 1.153 100 P CA 1.427 64.408 63.100 -0.200 0.000 0.853 100 P CB 0.011 31.600 31.700 -0.186 0.000 0.788 101 H N -2.425 116.672 119.070 0.045 0.000 2.731 101 H HA 0.250 4.804 4.556 -0.002 0.000 0.368 101 H C 1.332 176.681 175.328 0.035 0.000 1.168 101 H CA -0.652 55.423 56.048 0.044 0.000 1.181 101 H CB 1.674 31.470 29.762 0.057 0.000 1.743 101 H HN -0.020 nan 8.280 nan 0.000 0.547 102 R N 0.956 121.567 120.500 0.184 0.000 2.115 102 R HA -0.068 4.271 4.340 -0.002 0.000 0.230 102 R C 1.643 178.054 176.300 0.184 0.000 1.111 102 R CA 1.194 57.367 56.100 0.121 0.000 0.976 102 R CB 0.044 30.461 30.300 0.194 0.000 0.870 102 R HN 0.400 nan 8.270 nan 0.000 0.445 103 K N 0.985 121.509 120.400 0.206 0.000 2.032 103 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 103 K C 1.159 177.822 176.600 0.104 0.000 1.048 103 K CA 2.131 58.535 56.287 0.195 0.000 0.927 103 K CB -0.103 32.478 32.500 0.135 0.000 0.712 103 K HN 0.133 nan 8.250 nan 0.000 0.441 104 D N 0.338 120.772 120.400 0.057 0.000 2.178 104 D HA -0.127 4.512 4.640 -0.002 0.000 0.201 104 D C 1.724 177.849 176.300 -0.293 0.000 0.980 104 D CA 1.258 55.184 54.000 -0.123 0.000 0.842 104 D CB -0.177 40.657 40.800 0.057 0.000 0.948 104 D HN 0.377 nan 8.370 nan 0.000 0.472 105 A N -0.186 122.546 122.820 -0.147 0.000 1.898 105 A HA -0.183 4.135 4.320 -0.002 0.000 0.216 105 A C 2.032 179.483 177.584 -0.222 0.000 1.181 105 A CA 1.035 52.950 52.037 -0.203 0.000 0.620 105 A CB -0.979 17.895 19.000 -0.210 0.000 0.819 105 A HN 0.276 nan 8.150 nan 0.000 0.442 106 Y N -0.237 119.986 120.300 -0.129 0.000 2.163 106 Y HA -0.189 4.360 4.550 -0.002 0.000 0.288 106 Y C 2.786 178.572 175.900 -0.191 0.000 1.136 106 Y CA 1.387 59.422 58.100 -0.110 0.000 1.147 106 Y CB -0.064 38.363 38.460 -0.055 0.000 0.987 106 Y HN 0.147 nan 8.280 nan 0.000 0.509 107 R N 0.161 120.582 120.500 -0.132 0.000 2.070 107 R HA -0.116 4.223 4.340 -0.002 0.000 0.233 107 R C 2.449 178.362 176.300 -0.644 0.000 1.137 107 R CA 1.250 57.171 56.100 -0.300 0.000 0.945 107 R CB -1.504 28.617 30.300 -0.297 0.000 0.845 107 R HN 0.366 nan 8.270 nan 0.000 0.430 108 A N 1.870 124.019 122.820 -1.118 0.000 1.933 108 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 108 A C 2.124 179.535 177.584 -0.289 0.000 1.175 108 A CA 1.644 53.080 52.037 -1.002 0.000 0.628 108 A CB -0.609 17.924 19.000 -0.778 0.000 0.814 108 A HN 0.344 nan 8.150 nan 0.000 0.444 109 N N -0.281 118.292 118.700 -0.211 0.000 2.106 109 N HA -0.179 4.560 4.740 -0.002 0.000 0.188 109 N C 1.814 177.263 175.510 -0.102 0.000 1.029 109 N CA 1.721 54.717 53.050 -0.090 0.000 0.848 109 N CB -0.233 38.222 38.487 -0.053 0.000 1.007 109 N HN 0.701 nan 8.380 nan 0.000 0.423 110 E N -0.873 119.270 120.200 -0.094 0.000 2.150 110 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 110 E C 1.866 178.443 176.600 -0.040 0.000 0.985 110 E CA 0.608 56.947 56.400 -0.102 0.000 0.814 110 E CB -0.183 29.493 29.700 -0.039 0.000 0.752 110 E HN 0.430 nan 8.360 nan 0.000 0.466 111 Y N 0.722 120.963 120.300 -0.098 0.000 2.145 111 Y HA -0.234 4.315 4.550 -0.002 0.000 0.286 111 Y C 2.025 177.919 175.900 -0.009 0.000 1.145 111 Y CA 1.802 59.907 58.100 0.009 0.000 1.148 111 Y CB -0.529 38.015 38.460 0.139 0.000 0.981 111 Y HN 0.107 nan 8.280 nan 0.000 0.507 112 A N 0.269 123.103 122.820 0.023 0.000 1.883 112 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 112 A C 2.214 179.705 177.584 -0.156 0.000 1.186 112 A CA 2.026 54.031 52.037 -0.052 0.000 0.624 112 A CB -1.261 17.761 19.000 0.036 0.000 0.822 112 A HN 0.568 nan 8.150 nan 0.000 0.444 113 I N 0.323 120.772 120.570 -0.201 0.000 2.286 113 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 113 I C 2.098 178.104 176.117 -0.186 0.000 1.115 113 I CA 1.778 62.934 61.300 -0.240 0.000 1.392 113 I CB -0.592 37.089 38.000 -0.531 0.000 1.065 113 I HN 0.489 nan 8.210 nan 0.000 0.418 114 E N -0.067 120.011 120.200 -0.203 0.000 2.058 114 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 114 E C 2.243 178.726 176.600 -0.195 0.000 0.997 114 E CA 1.138 57.437 56.400 -0.170 0.000 0.801 114 E CB -0.213 29.391 29.700 -0.160 0.000 0.746 114 E HN 0.352 nan 8.360 nan 0.000 0.450 115 R N 0.517 120.829 120.500 -0.314 0.000 2.096 115 R HA -0.079 4.260 4.340 -0.002 0.000 0.235 115 R C 2.369 178.574 176.300 -0.159 0.000 1.127 115 R CA 0.884 56.818 56.100 -0.278 0.000 0.968 115 R CB -0.691 29.375 30.300 -0.390 0.000 0.861 115 R HN 0.311 nan 8.270 nan 0.000 0.440 116 I N 1.131 121.624 120.570 -0.128 0.000 2.208 116 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 116 I C 2.099 178.177 176.117 -0.065 0.000 1.097 116 I CA 1.540 62.793 61.300 -0.079 0.000 1.363 116 I CB -0.232 37.752 38.000 -0.027 0.000 1.051 116 I HN 0.141 nan 8.210 nan 0.000 0.413 117 K N 0.294 120.667 120.400 -0.045 0.000 2.283 117 K HA -0.137 4.182 4.320 -0.002 0.000 0.202 117 K C 1.868 178.463 176.600 -0.009 0.000 1.048 117 K CA 1.028 57.312 56.287 -0.004 0.000 0.948 117 K CB -0.019 32.499 32.500 0.029 0.000 0.742 117 K HN 0.420 nan 8.250 nan 0.000 0.458 118 E N 0.494 120.668 120.200 -0.045 0.000 2.060 118 E HA -0.056 4.293 4.350 -0.002 0.000 0.189 118 E C 1.909 178.478 176.600 -0.051 0.000 0.974 118 E CA 1.109 57.483 56.400 -0.042 0.000 0.808 118 E CB 0.223 29.885 29.700 -0.063 0.000 0.768 118 E HN 0.383 nan 8.360 nan 0.000 0.453 119 I N -2.998 117.527 120.570 -0.075 0.000 4.403 119 I HA 0.208 4.377 4.170 -0.002 0.000 0.331 119 I C -0.010 176.044 176.117 -0.104 0.000 1.327 119 I CA -0.253 61.003 61.300 -0.074 0.000 1.175 119 I CB 1.029 38.988 38.000 -0.068 0.000 1.165 119 I HN -0.273 nan 8.210 nan 0.000 0.413 120 V N 5.266 125.094 119.914 -0.143 0.000 2.432 120 V HA 0.332 4.451 4.120 -0.002 0.000 0.275 120 V C -2.048 173.859 176.094 -0.312 0.000 1.043 120 V CA -1.265 60.921 62.300 -0.189 0.000 0.925 120 V CB 0.706 32.422 31.823 -0.178 0.000 0.985 120 V HN 0.171 nan 8.190 nan 0.000 0.466 121 P HA 0.341 nan 4.420 nan 0.000 0.263 121 P C -0.714 175.964 177.300 -1.037 0.000 1.601 121 P CA 0.365 63.090 63.100 -0.624 0.000 1.161 121 P CB 0.023 31.631 31.700 -0.153 0.000 1.730 122 I N 2.754 122.589 120.570 -1.226 0.000 2.686 122 I HA 0.509 4.678 4.170 -0.002 0.000 0.295 122 I C -0.402 175.195 176.117 -0.866 0.000 1.114 122 I CA -0.628 60.154 61.300 -0.863 0.000 1.038 122 I CB 2.603 40.257 38.000 -0.575 0.000 1.238 122 I HN 0.132 nan 8.210 nan 0.000 0.420 123 W N 4.299 125.690 121.300 0.152 0.000 2.915 123 W HA 0.482 5.141 4.660 -0.001 0.000 0.337 123 W C -0.893 175.800 176.519 0.290 0.000 1.102 123 W CA -0.903 56.565 57.345 0.204 0.000 1.224 123 W CB 2.301 31.805 29.460 0.073 0.000 1.416 123 W HN 0.359 nan 8.180 nan 0.000 0.503 124 K N 1.311 121.911 120.400 0.334 0.000 2.221 124 K HA 0.664 4.983 4.320 -0.002 0.000 0.258 124 K C -0.821 175.746 176.600 -0.054 0.000 0.944 124 K CA -0.971 55.216 56.287 -0.167 0.000 0.823 124 K CB 2.999 35.073 32.500 -0.709 0.000 1.113 124 K HN 0.276 nan 8.250 nan 0.000 0.431 125 K N 2.585 122.674 120.400 -0.519 0.000 2.274 125 K HA 0.146 4.465 4.320 -0.002 0.000 0.262 125 K C -0.960 175.321 176.600 -0.532 0.000 0.961 125 K CA -0.460 55.322 56.287 -0.842 0.000 0.833 125 K CB 1.239 32.737 32.500 -1.670 0.000 1.102 125 K HN 0.690 nan 8.250 nan 0.000 0.436 126 E N 3.786 123.780 120.200 -0.343 0.000 2.259 126 E HA 0.200 4.548 4.350 -0.002 0.000 0.281 126 E C -0.673 175.726 176.600 -0.336 0.000 1.027 126 E CA -0.537 55.738 56.400 -0.207 0.000 0.838 126 E CB 1.204 30.952 29.700 0.080 0.000 1.066 126 E HN 0.363 nan 8.360 nan 0.000 0.401 127 I N 3.390 123.698 120.570 -0.436 0.000 2.406 127 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 127 I C -0.693 175.261 176.117 -0.272 0.000 0.999 127 I CA -0.434 60.499 61.300 -0.612 0.000 1.124 127 I CB 0.649 38.045 38.000 -1.005 0.000 1.289 127 I HN 0.491 nan 8.210 nan 0.000 0.441 128 W N 3.860 125.013 121.300 -0.245 0.000 3.055 128 W HA 0.704 5.363 4.660 -0.002 0.000 0.340 128 W C 1.028 177.483 176.519 -0.106 0.000 1.180 128 W CA -0.747 56.502 57.345 -0.160 0.000 1.077 128 W CB 0.081 29.466 29.460 -0.125 0.000 1.479 128 W HN 0.483 nan 8.180 nan 0.000 0.593 129 E N 0.722 121.057 120.200 0.225 0.000 2.110 129 E HA -0.345 4.004 4.350 -0.002 0.000 0.225 129 E C 0.767 177.373 176.600 0.009 0.000 1.063 129 E CA 2.617 59.084 56.400 0.113 0.000 0.906 129 E CB -0.385 29.407 29.700 0.155 0.000 0.795 129 E HN 0.476 nan 8.360 nan 0.000 0.479 130 D N -0.073 120.351 120.400 0.040 0.000 2.892 130 D HA 0.350 4.989 4.640 -0.002 0.000 0.291 130 D C -0.538 175.638 176.300 -0.208 0.000 1.341 130 D CA 0.567 54.531 54.000 -0.060 0.000 0.844 130 D CB -0.040 40.772 40.800 0.020 0.000 1.093 130 D HN 0.268 nan 8.370 nan 0.000 0.480 131 G N -0.754 107.659 108.800 -0.644 0.000 2.559 131 G HA2 0.552 4.511 3.960 -0.002 0.000 0.291 131 G HA3 0.552 4.511 3.960 -0.002 0.000 0.291 131 G C -1.468 172.404 174.900 -1.714 0.000 1.424 131 G CA -0.401 44.058 45.100 -1.067 0.000 0.786 131 G HN 0.260 nan 8.290 nan 0.000 0.485 132 S N -1.033 113.766 115.700 -1.502 0.000 2.565 132 S HA 0.776 5.244 4.470 -0.002 0.000 0.274 132 S C -1.356 172.817 174.600 -0.711 0.000 1.144 132 S CA -0.889 56.571 58.200 -1.233 0.000 0.849 132 S CB 2.298 65.043 63.200 -0.759 0.000 1.103 132 S HN 1.070 nan 8.310 nan 0.000 0.455 133 K N 0.908 121.059 120.400 -0.415 0.000 2.565 133 K HA 0.426 4.745 4.320 -0.002 0.000 0.251 133 K C -1.878 174.634 176.600 -0.146 0.000 0.956 133 K CA -0.507 55.722 56.287 -0.098 0.000 0.809 133 K CB 1.123 33.763 32.500 0.234 0.000 1.267 133 K HN 0.722 nan 8.250 nan 0.000 0.438 134 W N 4.067 125.359 121.300 -0.014 0.000 2.251 134 W HA 0.087 4.745 4.660 -0.002 0.000 0.327 134 W C 0.520 177.064 176.519 0.041 0.000 1.361 134 W CA -0.195 57.150 57.345 -0.001 0.000 1.234 134 W CB 0.667 30.114 29.460 -0.021 0.000 1.212 134 W HN 0.285 nan 8.180 nan 0.000 0.557 135 Q N 2.415 122.388 119.800 0.287 0.000 2.260 135 Q HA 0.516 4.855 4.340 -0.002 0.000 0.242 135 Q C 0.439 176.590 176.000 0.252 0.000 0.932 135 Q CA -0.231 55.693 55.803 0.202 0.000 0.891 135 Q CB 1.486 30.291 28.738 0.111 0.000 1.222 135 Q HN 0.675 nan 8.270 nan 0.000 0.453 136 G N -0.336 108.588 108.800 0.206 0.000 2.971 136 G HA2 0.641 4.600 3.960 -0.002 0.000 0.235 136 G HA3 0.641 4.600 3.960 -0.002 0.000 0.235 136 G C -0.939 174.132 174.900 0.285 0.000 1.351 136 G CA -0.040 45.200 45.100 0.234 0.000 1.039 136 G HN 0.642 nan 8.290 nan 0.000 0.563 137 H N 0.000 119.128 119.070 0.097 0.000 2.539 137 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 137 H CA 0.000 56.088 56.048 0.067 0.000 1.023 137 H CB 0.000 29.798 29.762 0.060 0.000 1.292 137 H HN 0.000 nan 8.280 nan 0.000 0.496