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 2v4d_1_H DATA FIRST_RESID 13 DATA SEQUENCE PEVGIVTLEA QTVTLNTELP GRTNAFRIAE VRPQVNGIIL KRLFKEGSDV DATA SEQUENCE KAGQQLYQID PATYEADYQS AQANLASTQE QAQRYKLLVA DQAVSKQQYA DATA SEQUENCE DANAAYLQSK AAVEQARINL RYTKVLSPIS GRIGRSAVTE GALVTNGQAN DATA SEQUENCE AMATVQQLDP IYVDVTQPST ALLRLRRELA SGQLERAGDN AAKVSLKLED DATA SEQUENCE GSQYPLEGRL EFSEVSVDEG TGSVTIRAVF PNPNNELLPG MFVHAQLQEG DATA SEQUENCE VKQKAILAPQ QGVTRDLKGQ ATALVVNAQN KVELRVIKAD RVIGDKWLVT DATA SEQUENCE EGLNAGDKII TEGLQFVQPG VEVKTVP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.300 177.300 0.000 0.000 1.155 13 P CA 0.000 63.100 63.100 0.000 0.000 0.800 13 P CB 0.000 31.700 31.700 0.000 0.000 0.726 14 E N 0.036 120.236 120.200 0.000 0.000 2.367 14 E HA 0.880 5.230 4.350 0.000 0.000 0.273 14 E C -1.058 175.543 176.600 0.000 0.000 0.903 14 E CA -0.191 56.209 56.400 0.000 0.000 0.764 14 E CB 2.264 31.964 29.700 0.000 0.000 1.252 14 E HN 1.000 nan 8.360 nan 0.000 0.446 15 V N -0.851 119.064 119.914 0.000 0.000 3.167 15 V HA 0.934 5.054 4.120 0.000 0.000 0.310 15 V C 0.582 176.676 176.094 0.000 0.000 1.207 15 V CA -0.420 61.880 62.300 0.000 0.000 1.059 15 V CB 2.477 34.300 31.823 0.000 0.000 1.079 15 V HN 1.200 nan 8.190 nan 0.000 0.446 16 G N 0.682 109.482 108.800 0.000 0.000 3.628 16 G HA2 0.715 4.675 3.960 0.000 0.000 0.328 16 G HA3 0.715 4.675 3.960 0.000 0.000 0.328 16 G C -0.204 174.697 174.900 0.000 0.000 1.200 16 G CA 0.550 45.650 45.100 0.000 0.000 1.364 16 G HN 1.893 nan 8.290 nan 0.000 0.503 17 I N 0.073 120.643 120.570 0.000 0.000 2.720 17 I HA 0.793 4.963 4.170 0.000 0.000 0.287 17 I C 0.461 176.579 176.117 0.001 0.000 1.090 17 I CA -0.757 60.544 61.300 0.001 0.000 1.384 17 I CB 0.665 38.665 38.000 0.000 0.000 1.420 17 I HN 0.818 nan 8.210 nan 0.000 0.575 18 V N 3.349 123.263 119.914 0.001 0.000 2.540 18 V HA 0.840 4.960 4.120 0.000 0.000 0.302 18 V C 0.626 176.721 176.094 0.001 0.000 1.035 18 V CA -0.365 61.935 62.300 0.001 0.000 0.873 18 V CB 1.160 32.984 31.823 0.001 0.000 0.992 18 V HN 1.743 nan 8.190 nan 0.000 0.428 19 T N 3.394 117.949 114.554 0.001 0.000 2.743 19 T HA 0.720 5.070 4.350 0.000 0.000 0.290 19 T C 0.098 174.798 174.700 0.001 0.000 0.908 19 T CA 0.507 62.608 62.100 0.001 0.000 1.092 19 T CB -0.421 68.448 68.868 0.001 0.000 0.882 19 T HN 2.294 nan 8.240 nan 0.000 0.531 20 L N 1.834 123.058 121.223 0.001 0.000 2.410 20 L HA 0.839 5.179 4.340 0.000 0.000 0.273 20 L C 0.426 177.297 176.870 0.001 0.000 1.152 20 L CA -0.279 54.562 54.840 0.001 0.000 0.855 20 L CB -0.823 41.237 42.059 0.001 0.000 1.129 20 L HN 1.236 nan 8.230 nan 0.000 0.463 21 E N 2.547 122.748 120.200 0.002 0.000 2.340 21 E HA 0.805 5.155 4.350 0.000 0.000 0.273 21 E C -0.007 176.594 176.600 0.002 0.000 0.891 21 E CA -0.515 55.886 56.400 0.002 0.000 0.757 21 E CB 1.516 31.217 29.700 0.002 0.000 1.231 21 E HN 2.529 nan 8.360 nan 0.000 0.439 22 A N 0.885 123.707 122.820 0.002 0.000 2.491 22 A HA 0.583 4.903 4.320 0.000 0.000 0.261 22 A C 0.585 178.171 177.584 0.003 0.000 1.101 22 A CA 0.846 52.885 52.037 0.003 0.000 0.772 22 A CB -0.682 18.320 19.000 0.003 0.000 1.043 22 A HN 1.488 nan 8.150 nan 0.000 0.501 23 Q N 0.895 120.697 119.800 0.004 0.000 2.297 23 Q HA 0.741 5.081 4.340 0.000 0.000 0.268 23 Q C 0.150 176.152 176.000 0.005 0.000 1.045 23 Q CA -0.199 55.606 55.803 0.004 0.000 0.861 23 Q CB 0.733 29.474 28.738 0.004 0.000 1.344 23 Q HN 1.840 nan 8.270 nan 0.000 0.452 24 T N -0.210 114.346 114.554 0.005 0.000 2.817 24 T HA 0.736 5.086 4.350 0.000 0.000 0.293 24 T C 0.130 174.833 174.700 0.006 0.000 0.964 24 T CA 0.337 62.440 62.100 0.006 0.000 1.085 24 T CB -0.135 68.736 68.868 0.006 0.000 0.921 24 T HN 2.021 nan 8.240 nan 0.000 0.502 25 V N 0.606 120.524 119.914 0.008 0.000 3.147 25 V HA 1.004 5.124 4.120 0.000 0.000 0.306 25 V C 0.068 176.168 176.094 0.011 0.000 1.209 25 V CA -0.596 61.709 62.300 0.008 0.000 1.023 25 V CB 1.744 33.572 31.823 0.008 0.000 1.059 25 V HN 1.334 nan 8.190 nan 0.000 0.435 26 T N 2.949 117.510 114.554 0.011 0.000 2.809 26 T HA 0.801 5.151 4.350 0.000 0.000 0.296 26 T C -0.597 174.112 174.700 0.016 0.000 1.015 26 T CA -0.422 61.687 62.100 0.014 0.000 0.954 26 T CB 0.173 69.050 68.868 0.015 0.000 0.950 26 T HN 0.814 nan 8.240 nan 0.000 0.450 27 L N 2.392 123.626 121.223 0.019 0.000 2.303 27 L HA 0.608 4.948 4.340 0.000 0.000 0.256 27 L C -0.372 176.515 176.870 0.028 0.000 1.034 27 L CA -1.614 53.238 54.840 0.021 0.000 0.832 27 L CB 2.248 44.317 42.059 0.018 0.000 1.403 27 L HN 0.765 nan 8.230 nan 0.000 0.419 28 N N -0.827 117.892 118.700 0.032 0.000 2.487 28 N HA 0.270 5.010 4.740 0.000 0.000 0.292 28 N C -0.918 174.623 175.510 0.050 0.000 1.108 28 N CA -0.502 52.575 53.050 0.044 0.000 0.956 28 N CB 1.345 39.860 38.487 0.047 0.000 1.176 28 N HN 0.393 nan 8.380 nan 0.000 0.484 29 T N 0.496 115.088 114.554 0.064 0.000 2.817 29 T HA 0.150 4.500 4.350 0.000 0.000 0.293 29 T C -0.105 174.653 174.700 0.098 0.000 0.964 29 T CA -0.197 61.948 62.100 0.074 0.000 1.085 29 T CB 0.572 69.487 68.868 0.078 0.000 0.921 29 T HN 0.476 nan 8.240 nan 0.000 0.502 30 E N 2.841 123.110 120.200 0.115 0.000 2.063 30 E HA 0.328 4.678 4.350 0.000 0.000 0.265 30 E C -0.766 175.980 176.600 0.242 0.000 0.919 30 E CA -0.310 56.205 56.400 0.191 0.000 0.756 30 E CB 0.310 30.104 29.700 0.157 0.000 1.120 30 E HN 0.497 nan 8.360 nan 0.000 0.414 31 L N 6.987 128.318 121.223 0.180 0.000 2.261 31 L HA 0.420 4.760 4.340 0.000 0.000 0.289 31 L C -1.951 174.906 176.870 -0.022 0.000 1.059 31 L CA -2.051 52.844 54.840 0.091 0.000 0.816 31 L CB 0.555 42.655 42.059 0.067 0.000 1.191 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 P HA 0.348 nan 4.420 nan 0.000 0.274 32 P C -0.194 176.986 177.300 -0.200 0.000 1.231 32 P CA 0.048 62.846 63.100 -0.504 0.000 0.790 32 P CB 1.927 33.378 31.700 -0.416 0.000 0.951 33 G N 0.931 109.641 108.800 -0.151 0.000 2.451 33 G HA2 0.422 4.382 3.960 0.000 0.000 0.292 33 G HA3 0.422 4.382 3.960 0.000 0.000 0.292 33 G C -1.729 173.198 174.900 0.044 0.000 1.427 33 G CA -0.746 44.339 45.100 -0.024 0.000 0.792 33 G HN 0.457 nan 8.290 nan 0.000 0.498 34 R N -0.425 120.099 120.500 0.040 0.000 2.740 34 R HA 0.680 5.020 4.340 0.000 0.000 0.282 34 R C -0.022 176.273 176.300 -0.009 0.000 0.969 34 R CA -0.537 55.565 56.100 0.003 0.000 0.918 34 R CB 1.893 32.189 30.300 -0.006 0.000 1.175 34 R HN 0.762 nan 8.270 nan 0.000 0.464 35 T N 0.318 114.849 114.554 -0.038 0.000 2.897 35 T HA 0.406 4.756 4.350 0.000 0.000 0.294 35 T C -0.041 174.664 174.700 0.008 0.000 1.004 35 T CA -0.781 61.319 62.100 -0.000 0.000 1.106 35 T CB 0.844 69.697 68.868 -0.025 0.000 0.949 35 T HN 0.404 nan 8.240 nan 0.000 0.520 36 N N 0.065 118.808 118.700 0.071 0.000 2.329 36 N HA 0.528 5.268 4.740 0.000 0.000 0.282 36 N C -0.731 174.852 175.510 0.121 0.000 1.198 36 N CA -0.740 52.360 53.050 0.084 0.000 0.790 36 N CB 2.176 40.725 38.487 0.104 0.000 1.579 36 N HN 0.951 nan 8.380 nan 0.000 0.475 37 A N 0.518 123.391 122.820 0.088 0.000 2.531 37 A HA 0.081 4.401 4.320 0.000 0.000 0.236 37 A C 0.778 178.444 177.584 0.137 0.000 1.062 37 A CA 0.035 52.124 52.037 0.086 0.000 0.760 37 A CB -0.271 18.763 19.000 0.057 0.000 0.995 37 A HN 0.696 nan 8.150 nan 0.000 0.501 38 F N 0.937 120.801 119.950 -0.143 0.000 2.365 38 F HA 0.090 4.617 4.527 0.000 0.000 0.300 38 F C 1.242 176.999 175.800 -0.072 0.000 1.090 38 F CA 1.759 59.573 58.000 -0.310 0.000 1.408 38 F CB 0.034 38.805 39.000 -0.381 0.000 1.060 38 F HN 0.669 nan 8.300 nan 0.000 0.534 39 R N -0.104 120.445 120.500 0.081 0.000 2.725 39 R HA 0.405 4.745 4.340 0.000 0.000 0.254 39 R C -2.040 174.278 176.300 0.031 0.000 1.076 39 R CA -0.500 55.617 56.100 0.027 0.000 0.940 39 R CB 0.928 31.247 30.300 0.032 0.000 1.260 39 R HN -0.004 nan 8.270 nan 0.000 0.466 40 I N 2.322 122.900 120.570 0.014 0.000 2.608 40 I HA 0.747 4.917 4.170 0.000 0.000 0.295 40 I C -0.497 175.621 176.117 0.001 0.000 1.049 40 I CA -0.898 60.407 61.300 0.009 0.000 1.063 40 I CB 2.187 40.193 38.000 0.009 0.000 1.248 40 I HN 0.769 nan 8.210 nan 0.000 0.424 41 A N 4.482 127.300 122.820 -0.003 0.000 2.527 41 A HA 0.785 5.105 4.320 0.000 0.000 0.293 41 A C -1.244 176.335 177.584 -0.008 0.000 1.117 41 A CA -0.587 51.446 52.037 -0.007 0.000 0.723 41 A CB 1.951 20.945 19.000 -0.010 0.000 1.313 41 A HN 0.722 nan 8.150 nan 0.000 0.411 42 E N -0.249 119.948 120.200 -0.006 0.000 2.244 42 E HA 0.585 4.935 4.350 0.000 0.000 0.266 42 E C -1.317 175.283 176.600 -0.001 0.000 0.914 42 E CA -0.834 55.564 56.400 -0.003 0.000 0.794 42 E CB 2.346 32.044 29.700 -0.003 0.000 1.210 42 E HN 0.408 nan 8.360 nan 0.000 0.414 43 V N 2.561 122.480 119.914 0.008 0.000 2.417 43 V HA 0.561 4.681 4.120 0.000 0.000 0.291 43 V C -0.161 175.935 176.094 0.003 0.000 1.024 43 V CA -0.666 61.647 62.300 0.023 0.000 0.861 43 V CB 1.172 33.036 31.823 0.068 0.000 0.985 43 V HN 0.610 nan 8.190 nan 0.000 0.436 44 R N 4.271 124.765 120.500 -0.010 0.000 2.707 44 R HA 0.586 4.926 4.340 0.000 0.000 0.272 44 R C -2.913 173.353 176.300 -0.057 0.000 1.011 44 R CA -1.563 54.510 56.100 -0.045 0.000 0.893 44 R CB 2.883 33.158 30.300 -0.042 0.000 1.233 44 R HN 0.514 nan 8.270 nan 0.000 0.464 45 P HA 0.168 nan 4.420 nan 0.000 0.281 45 P C -0.981 176.232 177.300 -0.144 0.000 1.249 45 P CA -0.346 62.697 63.100 -0.095 0.000 0.810 45 P CB 1.184 32.823 31.700 -0.101 0.000 1.008 46 Q N 0.101 119.770 119.800 -0.217 0.000 2.086 46 Q HA 0.304 4.644 4.340 0.000 0.000 0.220 46 Q C -0.062 175.660 176.000 -0.464 0.000 0.792 46 Q CA -0.253 55.262 55.803 -0.480 0.000 1.062 46 Q CB 1.079 29.204 28.738 -1.022 0.000 1.198 46 Q HN 0.402 nan 8.270 nan 0.000 0.466 47 V N -3.125 116.658 119.914 -0.218 0.000 3.178 47 V HA 0.566 4.686 4.120 0.000 0.000 0.302 47 V C -1.252 174.834 176.094 -0.014 0.000 1.262 47 V CA -1.288 60.935 62.300 -0.129 0.000 1.030 47 V CB 2.074 33.771 31.823 -0.210 0.000 1.074 47 V HN -0.001 nan 8.190 nan 0.000 0.438 48 N N 1.142 119.896 118.700 0.089 0.000 2.524 48 N HA 0.867 5.607 4.740 0.000 0.000 0.283 48 N C 0.220 175.829 175.510 0.164 0.000 1.142 48 N CA 0.740 53.845 53.050 0.092 0.000 0.984 48 N CB 1.782 40.315 38.487 0.077 0.000 1.155 48 N HN 1.469 nan 8.380 nan 0.000 0.467 49 G N 0.047 108.902 108.800 0.092 0.000 2.317 49 G HA2 0.236 4.196 3.960 0.000 0.000 0.293 49 G HA3 0.236 4.196 3.960 0.000 0.000 0.293 49 G C -1.784 173.146 174.900 0.050 0.000 1.287 49 G CA -0.596 44.562 45.100 0.097 0.000 0.850 49 G HN 0.311 nan 8.290 nan 0.000 0.515 50 I N 1.169 121.770 120.570 0.052 0.000 2.412 50 I HA 0.394 4.564 4.170 0.000 0.000 0.296 50 I C 0.218 176.363 176.117 0.048 0.000 0.987 50 I CA -1.039 60.283 61.300 0.036 0.000 1.180 50 I CB 1.538 39.555 38.000 0.029 0.000 1.340 50 I HN 0.293 nan 8.210 nan 0.000 0.455 51 I N 6.722 127.316 120.570 0.040 0.000 2.505 51 I HA 0.021 4.191 4.170 0.000 0.000 0.287 51 I C 1.292 177.456 176.117 0.079 0.000 1.104 51 I CA 0.362 61.704 61.300 0.070 0.000 1.387 51 I CB 0.626 38.672 38.000 0.078 0.000 1.404 51 I HN 0.524 nan 8.210 nan 0.000 0.528 52 L N 6.078 127.355 121.223 0.090 0.000 2.062 52 L HA 0.047 4.387 4.340 0.000 0.000 0.202 52 L C 0.921 177.835 176.870 0.072 0.000 1.079 52 L CA 1.060 55.942 54.840 0.070 0.000 0.755 52 L CB 0.051 42.149 42.059 0.066 0.000 0.913 52 L HN 0.545 nan 8.230 nan 0.000 0.445 53 K N -0.391 120.064 120.400 0.093 0.000 2.385 53 K HA 0.366 4.686 4.320 0.000 0.000 0.248 53 K C -0.629 176.033 176.600 0.102 0.000 0.955 53 K CA -0.688 55.640 56.287 0.069 0.000 0.816 53 K CB 2.519 35.043 32.500 0.040 0.000 1.250 53 K HN -0.125 nan 8.250 nan 0.000 0.434 54 R N 3.126 123.631 120.500 0.008 0.000 2.505 54 R HA 0.150 4.490 4.340 0.000 0.000 0.284 54 R C -0.672 175.483 176.300 -0.242 0.000 1.324 54 R CA -0.525 55.490 56.100 -0.142 0.000 1.432 54 R CB -0.083 30.100 30.300 -0.194 0.000 1.107 54 R HN 0.411 nan 8.270 nan 0.000 0.587 55 L N 4.168 125.329 121.223 -0.104 0.000 2.697 55 L HA 0.288 4.628 4.340 0.000 0.000 0.239 55 L C -0.436 176.455 176.870 0.034 0.000 1.430 55 L CA 0.090 54.900 54.840 -0.049 0.000 1.193 55 L CB -1.483 40.579 42.059 0.004 0.000 1.516 55 L HN 0.333 nan 8.230 nan 0.000 0.439 56 F N -2.239 117.617 119.950 -0.155 0.000 2.688 56 F HA 0.559 5.086 4.527 0.000 0.000 0.308 56 F C -0.539 175.202 175.800 -0.098 0.000 1.117 56 F CA -1.589 56.335 58.000 -0.127 0.000 0.976 56 F CB 1.309 40.213 39.000 -0.159 0.000 1.291 56 F HN -0.068 nan 8.300 nan 0.000 0.439 57 K N 2.977 123.402 120.400 0.041 0.000 2.276 57 K HA 0.206 4.526 4.320 0.000 0.000 0.285 57 K C -0.401 176.244 176.600 0.075 0.000 1.062 57 K CA -0.265 55.998 56.287 -0.041 0.000 0.918 57 K CB 0.650 33.152 32.500 0.003 0.000 1.055 57 K HN 0.833 nan 8.250 nan 0.000 0.477 58 E N 2.295 122.467 120.200 -0.048 0.000 2.558 58 E HA -0.058 4.292 4.350 0.000 0.000 0.255 58 E C 0.731 177.389 176.600 0.098 0.000 0.968 58 E CA 0.985 57.444 56.400 0.098 0.000 0.939 58 E CB 0.268 29.979 29.700 0.018 0.000 0.921 58 E HN 0.984 nan 8.360 nan 0.000 0.477 59 G N 2.646 111.525 108.800 0.130 0.000 2.175 59 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 59 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 59 G C 0.454 175.392 174.900 0.065 0.000 0.982 59 G CA 0.352 45.497 45.100 0.075 0.000 0.641 59 G HN 0.660 nan 8.290 nan 0.000 0.527 60 S N -0.552 115.204 115.700 0.093 0.000 2.607 60 S HA 0.663 5.133 4.470 0.000 0.000 0.272 60 S C -0.454 174.169 174.600 0.037 0.000 1.166 60 S CA -0.327 57.911 58.200 0.064 0.000 1.021 60 S CB 1.644 64.892 63.200 0.081 0.000 1.113 60 S HN 0.122 nan 8.310 nan 0.000 0.531 61 D N 0.960 121.372 120.400 0.021 0.000 2.344 61 D HA 0.519 5.159 4.640 0.000 0.000 0.239 61 D C -0.440 175.854 176.300 -0.010 0.000 1.064 61 D CA -0.288 53.711 54.000 -0.002 0.000 0.829 61 D CB 1.845 42.642 40.800 -0.005 0.000 1.129 61 D HN 0.562 nan 8.370 nan 0.000 0.506 62 V N -0.427 119.466 119.914 -0.034 0.000 2.919 62 V HA 0.606 4.726 4.120 0.000 0.000 0.316 62 V C -0.144 175.925 176.094 -0.041 0.000 1.077 62 V CA -0.916 61.355 62.300 -0.047 0.000 0.977 62 V CB 2.284 34.045 31.823 -0.103 0.000 1.039 62 V HN 0.219 nan 8.190 nan 0.000 0.441 63 K N 1.967 122.347 120.400 -0.034 0.000 2.138 63 K HA 0.751 5.071 4.320 0.000 0.000 0.263 63 K C 0.038 176.620 176.600 -0.030 0.000 0.965 63 K CA -0.335 55.936 56.287 -0.027 0.000 0.868 63 K CB 1.920 34.408 32.500 -0.019 0.000 1.083 63 K HN 1.090 nan 8.250 nan 0.000 0.443 64 A N 1.355 124.161 122.820 -0.024 0.000 2.548 64 A HA 0.370 4.690 4.320 0.000 0.000 0.247 64 A C 1.130 178.702 177.584 -0.020 0.000 1.067 64 A CA 1.099 53.123 52.037 -0.022 0.000 0.757 64 A CB -0.750 18.242 19.000 -0.013 0.000 0.996 64 A HN 0.964 nan 8.150 nan 0.000 0.504 65 G N 0.961 109.748 108.800 -0.022 0.000 2.201 65 G HA2 -0.201 3.759 3.960 0.000 0.000 0.212 65 G HA3 -0.201 3.759 3.960 0.000 0.000 0.212 65 G C 0.336 175.225 174.900 -0.019 0.000 0.994 65 G CA 0.273 45.362 45.100 -0.019 0.000 0.644 65 G HN 1.036 nan 8.290 nan 0.000 0.508 66 Q N 0.912 120.698 119.800 -0.023 0.000 2.296 66 Q HA 0.397 4.737 4.340 0.000 0.000 0.262 66 Q C 0.615 176.606 176.000 -0.016 0.000 0.981 66 Q CA -0.265 55.526 55.803 -0.021 0.000 0.905 66 Q CB 0.460 29.181 28.738 -0.029 0.000 1.186 66 Q HN 0.531 nan 8.270 nan 0.000 0.399 67 Q N 3.951 123.752 119.800 0.000 0.000 2.274 67 Q HA -0.024 4.316 4.340 0.000 0.000 0.280 67 Q C -0.184 175.828 176.000 0.020 0.000 1.047 67 Q CA 0.282 56.097 55.803 0.021 0.000 0.907 67 Q CB 0.559 29.314 28.738 0.029 0.000 1.171 67 Q HN 0.825 nan 8.270 nan 0.000 0.381 68 L N 3.554 124.795 121.223 0.030 0.000 2.537 68 L HA 0.238 4.578 4.340 0.000 0.000 0.224 68 L C -0.217 176.595 176.870 -0.096 0.000 1.065 68 L CA 0.078 54.893 54.840 -0.041 0.000 0.860 68 L CB 0.288 42.234 42.059 -0.189 0.000 1.086 68 L HN 0.668 nan 8.230 nan 0.000 0.482 69 Y N -0.920 119.462 120.300 0.137 0.000 2.644 69 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 69 Y C -0.535 175.411 175.900 0.078 0.000 1.119 69 Y CA -1.035 57.140 58.100 0.125 0.000 1.060 69 Y CB 1.657 40.188 38.460 0.117 0.000 1.294 69 Y HN -0.216 nan 8.280 nan 0.000 0.472 70 Q N 1.693 121.650 119.800 0.262 0.000 2.294 70 Q HA 0.520 4.860 4.340 0.000 0.000 0.264 70 Q C -1.980 174.104 176.000 0.140 0.000 0.992 70 Q CA -0.125 55.771 55.803 0.155 0.000 0.747 70 Q CB 1.081 29.883 28.738 0.107 0.000 1.262 70 Q HN 0.635 nan 8.270 nan 0.000 0.452 71 I N 2.656 123.297 120.570 0.118 0.000 2.428 71 I HA 0.170 4.340 4.170 0.000 0.000 0.289 71 I C 0.211 176.400 176.117 0.120 0.000 1.019 71 I CA -0.706 60.659 61.300 0.109 0.000 1.351 71 I CB 1.014 39.075 38.000 0.102 0.000 1.412 71 I HN 0.681 nan 8.210 nan 0.000 0.513 72 D N 9.322 129.786 120.400 0.107 0.000 2.479 72 D HA -0.032 4.608 4.640 0.000 0.000 0.257 72 D C -1.487 174.898 176.300 0.142 0.000 1.230 72 D CA -1.070 52.987 54.000 0.096 0.000 0.912 72 D CB 0.866 41.704 40.800 0.063 0.000 1.130 72 D HN 0.301 nan 8.370 nan 0.000 0.515 73 P HA 0.120 nan 4.420 nan 0.000 0.262 73 P C 0.902 178.284 177.300 0.136 0.000 1.304 73 P CA -0.043 63.173 63.100 0.194 0.000 0.859 73 P CB 0.425 32.209 31.700 0.139 0.000 1.310 74 A N 1.490 124.350 122.820 0.068 0.000 1.881 74 A HA -0.225 4.095 4.320 0.000 0.000 0.219 74 A C 2.213 179.806 177.584 0.015 0.000 1.215 74 A CA 3.090 55.147 52.037 0.033 0.000 0.648 74 A CB -1.904 17.100 19.000 0.007 0.000 0.832 74 A HN 0.290 nan 8.150 nan 0.000 0.455 75 T N -1.825 112.691 114.554 -0.062 0.000 2.812 75 T HA -0.072 4.278 4.350 0.000 0.000 0.264 75 T C 1.797 176.469 174.700 -0.046 0.000 1.042 75 T CA 1.472 63.509 62.100 -0.106 0.000 1.140 75 T CB -0.471 68.259 68.868 -0.229 0.000 0.870 75 T HN 0.453 nan 8.240 nan 0.000 0.445 76 Y N 1.877 122.204 120.300 0.045 0.000 2.128 76 Y HA -0.092 4.458 4.550 0.000 0.000 0.284 76 Y C 2.713 178.664 175.900 0.085 0.000 1.154 76 Y CA 1.128 59.261 58.100 0.055 0.000 1.149 76 Y CB -0.706 37.777 38.460 0.038 0.000 0.976 76 Y HN 0.211 nan 8.280 nan 0.000 0.505 77 E N 0.414 120.759 120.200 0.241 0.000 2.153 77 E HA -0.173 4.177 4.350 0.000 0.000 0.194 77 E C 2.158 178.869 176.600 0.186 0.000 0.988 77 E CA 1.345 57.865 56.400 0.201 0.000 0.811 77 E CB -0.403 29.381 29.700 0.140 0.000 0.746 77 E HN 0.327 nan 8.360 nan 0.000 0.466 78 A N 0.809 123.703 122.820 0.122 0.000 1.855 78 A HA -0.152 4.168 4.320 0.000 0.000 0.215 78 A C 1.946 179.580 177.584 0.083 0.000 1.191 78 A CA 1.680 53.763 52.037 0.077 0.000 0.613 78 A CB -0.705 18.316 19.000 0.034 0.000 0.829 78 A HN 0.285 nan 8.150 nan 0.000 0.442 79 D N -1.442 119.021 120.400 0.104 0.000 2.149 79 D HA -0.175 4.465 4.640 0.000 0.000 0.198 79 D C 1.672 178.059 176.300 0.145 0.000 0.990 79 D CA 1.634 55.698 54.000 0.106 0.000 0.839 79 D CB -0.486 40.389 40.800 0.125 0.000 0.948 79 D HN 0.583 nan 8.370 nan 0.000 0.460 80 Y N 1.786 122.122 120.300 0.061 0.000 2.145 80 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 80 Y C 2.203 178.120 175.900 0.028 0.000 1.145 80 Y CA 1.506 59.633 58.100 0.046 0.000 1.148 80 Y CB -0.207 38.283 38.460 0.050 0.000 0.981 80 Y HN -0.140 nan 8.280 nan 0.000 0.507 81 Q N -0.342 119.419 119.800 -0.065 0.000 2.124 81 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 81 Q C 2.616 178.530 176.000 -0.142 0.000 0.977 81 Q CA 1.475 57.172 55.803 -0.177 0.000 0.850 81 Q CB -0.860 27.856 28.738 -0.036 0.000 0.901 81 Q HN 0.497 nan 8.270 nan 0.000 0.429 82 S N 0.554 116.217 115.700 -0.062 0.000 2.343 82 S HA -0.166 4.304 4.470 0.000 0.000 0.219 82 S C 2.000 176.561 174.600 -0.065 0.000 1.033 82 S CA 1.472 59.646 58.200 -0.044 0.000 1.014 82 S CB -0.234 62.961 63.200 -0.009 0.000 0.915 82 S HN 0.416 nan 8.310 nan 0.000 0.435 83 A N 1.148 123.933 122.820 -0.059 0.000 1.869 83 A HA -0.262 4.058 4.320 0.000 0.000 0.218 83 A C 2.162 179.679 177.584 -0.110 0.000 1.203 83 A CA 2.213 54.214 52.037 -0.059 0.000 0.638 83 A CB -1.276 17.716 19.000 -0.013 0.000 0.831 83 A HN 0.758 nan 8.150 nan 0.000 0.450 84 Q N -0.913 118.753 119.800 -0.222 0.000 2.152 84 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 84 Q C 2.428 178.353 176.000 -0.125 0.000 0.985 84 Q CA 1.399 57.071 55.803 -0.219 0.000 0.863 84 Q CB -0.456 28.051 28.738 -0.384 0.000 0.904 84 Q HN 0.732 nan 8.270 nan 0.000 0.422 85 A N 1.546 124.300 122.820 -0.111 0.000 1.851 85 A HA -0.302 4.019 4.320 0.000 0.000 0.216 85 A C 1.833 179.390 177.584 -0.046 0.000 1.195 85 A CA 1.901 53.897 52.037 -0.067 0.000 0.622 85 A CB -0.967 18.000 19.000 -0.055 0.000 0.831 85 A HN 0.465 nan 8.150 nan 0.000 0.444 86 N N -0.193 118.480 118.700 -0.044 0.000 2.018 86 N HA -0.204 4.536 4.740 0.000 0.000 0.196 86 N C 1.616 177.116 175.510 -0.017 0.000 1.043 86 N CA 2.032 55.065 53.050 -0.029 0.000 0.856 86 N CB -0.431 38.038 38.487 -0.029 0.000 1.042 86 N HN 0.335 nan 8.380 nan 0.000 0.423 87 L N 0.656 121.865 121.223 -0.024 0.000 1.990 87 L HA -0.068 4.272 4.340 0.000 0.000 0.213 87 L C 2.214 179.110 176.870 0.043 0.000 1.072 87 L CA 2.382 57.224 54.840 0.004 0.000 0.755 87 L CB -1.506 40.539 42.059 -0.023 0.000 0.889 87 L HN 0.296 nan 8.230 nan 0.000 0.432 88 A N -1.227 121.599 122.820 0.010 0.000 1.958 88 A HA -0.301 4.019 4.320 0.000 0.000 0.221 88 A C 2.514 180.105 177.584 0.013 0.000 1.178 88 A CA 2.439 54.484 52.037 0.013 0.000 0.642 88 A CB -1.276 17.717 19.000 -0.012 0.000 0.816 88 A HN 0.677 nan 8.150 nan 0.000 0.453 89 S N -0.672 115.030 115.700 0.002 0.000 2.343 89 S HA -0.182 4.288 4.470 0.000 0.000 0.212 89 S C 2.348 176.944 174.600 -0.006 0.000 1.033 89 S CA 2.806 61.001 58.200 -0.009 0.000 1.004 89 S CB -1.134 62.057 63.200 -0.016 0.000 0.977 89 S HN 0.881 nan 8.310 nan 0.000 0.427 90 T N 0.275 114.837 114.554 0.012 0.000 2.653 90 T HA -0.304 4.046 4.350 0.000 0.000 0.268 90 T C 2.017 176.753 174.700 0.060 0.000 1.035 90 T CA 2.075 64.191 62.100 0.026 0.000 1.154 90 T CB -1.170 67.738 68.868 0.066 0.000 0.862 90 T HN 0.653 nan 8.240 nan 0.000 0.441 91 Q N 0.852 120.748 119.800 0.160 0.000 2.029 91 Q HA -0.264 4.076 4.340 0.000 0.000 0.209 91 Q C 2.537 178.473 176.000 -0.107 0.000 0.999 91 Q CA 2.138 57.975 55.803 0.056 0.000 0.857 91 Q CB -0.291 28.544 28.738 0.162 0.000 0.926 91 Q HN 0.642 nan 8.270 nan 0.000 0.415 92 E N 0.360 120.530 120.200 -0.049 0.000 2.033 92 E HA -0.306 4.044 4.350 0.000 0.000 0.199 92 E C 1.978 178.527 176.600 -0.085 0.000 1.011 92 E CA 2.039 58.405 56.400 -0.058 0.000 0.815 92 E CB -0.333 29.346 29.700 -0.034 0.000 0.755 92 E HN 0.462 nan 8.360 nan 0.000 0.451 93 Q N 0.656 120.389 119.800 -0.111 0.000 2.118 93 Q HA -0.226 4.114 4.340 0.000 0.000 0.211 93 Q C 1.910 177.754 176.000 -0.262 0.000 0.998 93 Q CA 2.945 58.618 55.803 -0.217 0.000 0.872 93 Q CB -0.720 27.870 28.738 -0.247 0.000 0.925 93 Q HN 0.313 nan 8.270 nan 0.000 0.414 94 A N 0.037 122.748 122.820 -0.182 0.000 1.832 94 A HA -0.255 4.065 4.320 0.000 0.000 0.214 94 A C 2.055 179.658 177.584 0.031 0.000 1.200 94 A CA 1.727 53.700 52.037 -0.106 0.000 0.610 94 A CB -0.924 17.949 19.000 -0.212 0.000 0.842 94 A HN 0.609 nan 8.150 nan 0.000 0.444 95 Q N -0.988 118.770 119.800 -0.070 0.000 2.197 95 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 95 Q C 2.326 178.353 176.000 0.044 0.000 0.993 95 Q CA 2.132 57.921 55.803 -0.023 0.000 0.883 95 Q CB -0.253 28.443 28.738 -0.071 0.000 0.916 95 Q HN 0.673 nan 8.270 nan 0.000 0.418 96 R N -0.535 120.000 120.500 0.057 0.000 2.057 96 R HA -0.151 4.189 4.340 0.000 0.000 0.229 96 R C 1.874 178.314 176.300 0.233 0.000 1.136 96 R CA 1.202 57.368 56.100 0.111 0.000 0.952 96 R CB -0.173 30.189 30.300 0.103 0.000 0.848 96 R HN 0.229 nan 8.270 nan 0.000 0.430 97 Y N 1.366 121.716 120.300 0.082 0.000 2.298 97 Y HA -0.194 4.356 4.550 0.000 0.000 0.287 97 Y C 2.155 178.111 175.900 0.093 0.000 1.164 97 Y CA 1.140 59.325 58.100 0.142 0.000 1.229 97 Y CB -0.343 38.267 38.460 0.250 0.000 0.977 97 Y HN 0.116 nan 8.280 nan 0.000 0.538 98 K N -0.022 120.502 120.400 0.207 0.000 2.283 98 K HA -0.085 4.235 4.320 0.000 0.000 0.202 98 K C 1.489 177.962 176.600 -0.212 0.000 1.048 98 K CA 0.758 56.892 56.287 -0.255 0.000 0.948 98 K CB -0.137 32.326 32.500 -0.061 0.000 0.742 98 K HN 0.323 nan 8.250 nan 0.000 0.458 99 L N 0.361 121.544 121.223 -0.066 0.000 2.554 99 L HA 0.042 4.382 4.340 0.000 0.000 0.225 99 L C 1.809 178.641 176.870 -0.064 0.000 1.104 99 L CA 0.030 54.831 54.840 -0.064 0.000 0.866 99 L CB 0.028 42.072 42.059 -0.024 0.000 1.047 99 L HN 0.139 nan 8.230 nan 0.000 0.468 100 L N -0.241 120.948 121.223 -0.056 0.000 2.162 100 L HA -0.070 4.270 4.340 0.000 0.000 0.205 100 L C 2.588 179.391 176.870 -0.112 0.000 1.086 100 L CA 0.748 55.540 54.840 -0.079 0.000 0.778 100 L CB -0.384 41.611 42.059 -0.107 0.000 0.928 100 L HN 0.189 nan 8.230 nan 0.000 0.446 101 V N -2.262 117.565 119.914 -0.145 0.000 2.427 101 V HA -0.111 4.009 4.120 0.000 0.000 0.248 101 V C 2.678 178.698 176.094 -0.124 0.000 1.051 101 V CA 1.336 63.553 62.300 -0.139 0.000 1.048 101 V CB -1.388 30.324 31.823 -0.185 0.000 0.666 101 V HN 0.303 nan 8.190 nan 0.000 0.456 102 A N 0.263 122.999 122.820 -0.140 0.000 2.084 102 A HA -0.207 4.113 4.320 0.000 0.000 0.221 102 A C 1.581 179.121 177.584 -0.073 0.000 1.161 102 A CA 2.080 54.053 52.037 -0.106 0.000 0.653 102 A CB -0.535 18.404 19.000 -0.102 0.000 0.802 102 A HN 0.651 nan 8.150 nan 0.000 0.457 103 D N -0.939 119.419 120.400 -0.069 0.000 2.623 103 D HA 0.172 4.812 4.640 0.000 0.000 0.252 103 D C 0.049 176.318 176.300 -0.052 0.000 1.294 103 D CA -0.008 53.961 54.000 -0.052 0.000 0.824 103 D CB 0.407 41.180 40.800 -0.044 0.000 1.070 103 D HN 0.305 nan 8.370 nan 0.000 0.487 104 Q N -0.788 118.977 119.800 -0.058 0.000 2.264 104 Q HA -0.299 4.041 4.340 0.000 0.000 0.207 104 Q C 1.408 177.372 176.000 -0.061 0.000 0.702 104 Q CA 1.169 56.940 55.803 -0.053 0.000 1.411 104 Q CB -2.108 26.607 28.738 -0.039 0.000 1.717 104 Q HN 0.462 nan 8.270 nan 0.000 0.683 105 A N 0.082 122.860 122.820 -0.069 0.000 2.131 105 A HA 0.162 4.482 4.320 0.000 0.000 0.220 105 A C 1.094 178.611 177.584 -0.112 0.000 1.158 105 A CA 1.454 53.446 52.037 -0.076 0.000 0.665 105 A CB 0.334 19.292 19.000 -0.070 0.000 0.795 105 A HN 0.329 nan 8.150 nan 0.000 0.460 106 V N -0.295 119.540 119.914 -0.132 0.000 2.969 106 V HA 0.466 4.586 4.120 0.000 0.000 0.304 106 V C 0.034 176.061 176.094 -0.111 0.000 1.192 106 V CA -0.301 61.892 62.300 -0.178 0.000 0.962 106 V CB 2.124 33.726 31.823 -0.367 0.000 1.045 106 V HN 0.596 nan 8.190 nan 0.000 0.428 107 S N 4.968 120.621 115.700 -0.080 0.000 2.573 107 S HA 0.197 4.667 4.470 0.000 0.000 0.277 107 S C 0.894 175.503 174.600 0.015 0.000 1.346 107 S CA 0.212 58.395 58.200 -0.027 0.000 1.034 107 S CB 0.703 63.895 63.200 -0.013 0.000 0.879 107 S HN 0.837 nan 8.310 nan 0.000 0.528 108 K N 0.447 120.870 120.400 0.039 0.000 2.209 108 K HA -0.160 4.160 4.320 0.000 0.000 0.204 108 K C 2.287 178.957 176.600 0.116 0.000 1.048 108 K CA 1.312 57.657 56.287 0.097 0.000 0.940 108 K CB -0.228 32.315 32.500 0.072 0.000 0.729 108 K HN 0.667 nan 8.250 nan 0.000 0.451 109 Q N 1.708 121.548 119.800 0.068 0.000 2.020 109 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 109 Q C 1.841 177.887 176.000 0.076 0.000 0.982 109 Q CA 1.810 57.648 55.803 0.059 0.000 0.838 109 Q CB -0.160 28.601 28.738 0.038 0.000 0.899 109 Q HN 0.307 nan 8.270 nan 0.000 0.423 110 Q N -1.257 118.590 119.800 0.078 0.000 2.002 110 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 110 Q C 1.973 178.116 176.000 0.238 0.000 0.988 110 Q CA 1.806 57.685 55.803 0.126 0.000 0.843 110 Q CB -0.506 28.236 28.738 0.006 0.000 0.908 110 Q HN 0.533 nan 8.270 nan 0.000 0.420 111 Y N 0.905 121.276 120.300 0.118 0.000 2.256 111 Y HA -0.271 4.279 4.550 0.000 0.000 0.288 111 Y C 2.011 177.997 175.900 0.144 0.000 1.155 111 Y CA 1.174 59.389 58.100 0.192 0.000 1.203 111 Y CB -0.434 38.077 38.460 0.086 0.000 0.980 111 Y HN 0.113 nan 8.280 nan 0.000 0.530 112 A N 0.301 123.092 122.820 -0.049 0.000 1.832 112 A HA -0.179 4.141 4.320 0.000 0.000 0.214 112 A C 2.071 179.586 177.584 -0.115 0.000 1.200 112 A CA 1.796 53.758 52.037 -0.126 0.000 0.610 112 A CB -1.010 17.992 19.000 0.004 0.000 0.842 112 A HN 0.516 nan 8.150 nan 0.000 0.444 113 D N 0.342 120.729 120.400 -0.021 0.000 2.172 113 D HA -0.184 4.456 4.640 0.000 0.000 0.196 113 D C 2.166 178.445 176.300 -0.036 0.000 0.999 113 D CA 1.614 55.610 54.000 -0.007 0.000 0.856 113 D CB -0.440 40.382 40.800 0.038 0.000 0.934 113 D HN 0.448 nan 8.370 nan 0.000 0.453 114 A N 1.657 124.451 122.820 -0.044 0.000 1.824 114 A HA -0.230 4.090 4.320 0.000 0.000 0.215 114 A C 2.020 179.523 177.584 -0.135 0.000 1.209 114 A CA 1.629 53.604 52.037 -0.104 0.000 0.614 114 A CB -0.969 17.983 19.000 -0.081 0.000 0.852 114 A HN 0.191 nan 8.150 nan 0.000 0.447 115 N N 0.499 119.018 118.700 -0.302 0.000 2.334 115 N HA -0.176 4.564 4.740 0.000 0.000 0.187 115 N C 1.744 177.237 175.510 -0.027 0.000 1.016 115 N CA 1.450 54.382 53.050 -0.197 0.000 0.879 115 N CB -0.257 37.965 38.487 -0.442 0.000 0.965 115 N HN 0.439 nan 8.380 nan 0.000 0.438 116 A N 0.845 123.625 122.820 -0.067 0.000 1.841 116 A HA 0.046 4.366 4.320 0.000 0.000 0.214 116 A C 2.456 180.032 177.584 -0.013 0.000 1.195 116 A CA 1.868 53.887 52.037 -0.030 0.000 0.611 116 A CB -1.123 17.857 19.000 -0.033 0.000 0.835 116 A HN 0.384 nan 8.150 nan 0.000 0.443 117 A N -1.423 121.390 122.820 -0.010 0.000 1.908 117 A HA -0.151 4.169 4.320 0.000 0.000 0.218 117 A C 2.140 179.729 177.584 0.008 0.000 1.181 117 A CA 1.851 53.883 52.037 -0.008 0.000 0.627 117 A CB -0.937 18.056 19.000 -0.013 0.000 0.818 117 A HN 0.842 nan 8.150 nan 0.000 0.445 118 Y N 0.651 120.906 120.300 -0.074 0.000 2.151 118 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 118 Y C 1.864 177.740 175.900 -0.040 0.000 1.166 118 Y CA 1.965 60.029 58.100 -0.059 0.000 1.163 118 Y CB -0.405 38.016 38.460 -0.065 0.000 0.974 118 Y HN 0.228 nan 8.280 nan 0.000 0.511 119 L N -0.113 120.975 121.223 -0.224 0.000 2.093 119 L HA -0.235 4.105 4.340 0.000 0.000 0.208 119 L C 2.583 179.323 176.870 -0.217 0.000 1.085 119 L CA 1.539 56.204 54.840 -0.293 0.000 0.755 119 L CB -0.651 41.351 42.059 -0.096 0.000 0.904 119 L HN 0.294 nan 8.230 nan 0.000 0.435 120 Q N -0.481 119.242 119.800 -0.129 0.000 2.061 120 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 120 Q C 2.404 178.341 176.000 -0.105 0.000 0.984 120 Q CA 1.866 57.616 55.803 -0.089 0.000 0.846 120 Q CB -0.173 28.533 28.738 -0.053 0.000 0.902 120 Q HN 0.447 nan 8.270 nan 0.000 0.421 121 S N 1.203 116.827 115.700 -0.127 0.000 2.363 121 S HA -0.211 4.259 4.470 0.000 0.000 0.218 121 S C 1.801 176.314 174.600 -0.146 0.000 1.035 121 S CA 1.387 59.520 58.200 -0.113 0.000 1.043 121 S CB -0.366 62.776 63.200 -0.097 0.000 0.986 121 S HN 0.290 nan 8.310 nan 0.000 0.423 122 K N 1.219 121.455 120.400 -0.273 0.000 2.163 122 K HA -0.257 4.063 4.320 0.000 0.000 0.210 122 K C 2.075 178.594 176.600 -0.135 0.000 1.048 122 K CA 1.427 57.563 56.287 -0.253 0.000 0.928 122 K CB -0.378 31.847 32.500 -0.458 0.000 0.716 122 K HN 0.347 nan 8.250 nan 0.000 0.459 123 A N 0.664 123.408 122.820 -0.127 0.000 1.841 123 A HA -0.083 4.237 4.320 0.000 0.000 0.214 123 A C 2.350 179.917 177.584 -0.030 0.000 1.195 123 A CA 1.881 53.877 52.037 -0.068 0.000 0.611 123 A CB -1.074 17.889 19.000 -0.063 0.000 0.835 123 A HN 0.473 nan 8.150 nan 0.000 0.443 124 A N -0.504 122.299 122.820 -0.028 0.000 1.892 124 A HA -0.103 4.217 4.320 0.000 0.000 0.218 124 A C 2.262 179.869 177.584 0.038 0.000 1.188 124 A CA 2.151 54.190 52.037 0.005 0.000 0.631 124 A CB -1.199 17.799 19.000 -0.004 0.000 0.822 124 A HN 0.460 nan 8.150 nan 0.000 0.447 125 V N 0.087 120.018 119.914 0.028 0.000 2.255 125 V HA -0.288 3.832 4.120 0.000 0.000 0.247 125 V C 2.644 178.823 176.094 0.140 0.000 1.051 125 V CA 2.567 64.920 62.300 0.089 0.000 1.018 125 V CB -0.822 31.023 31.823 0.038 0.000 0.641 125 V HN 0.751 nan 8.190 nan 0.000 0.445 126 E N 0.255 120.496 120.200 0.068 0.000 2.118 126 E HA -0.283 4.067 4.350 0.000 0.000 0.195 126 E C 2.097 178.721 176.600 0.040 0.000 0.992 126 E CA 1.819 58.248 56.400 0.048 0.000 0.804 126 E CB -0.336 29.372 29.700 0.013 0.000 0.741 126 E HN 0.616 nan 8.360 nan 0.000 0.458 127 Q N -0.400 119.427 119.800 0.046 0.000 2.172 127 Q HA 0.110 4.450 4.340 0.000 0.000 0.200 127 Q C 1.889 177.927 176.000 0.064 0.000 0.964 127 Q CA 1.651 57.482 55.803 0.047 0.000 0.855 127 Q CB -0.469 28.295 28.738 0.044 0.000 0.918 127 Q HN 0.308 nan 8.270 nan 0.000 0.444 128 A N 0.603 123.489 122.820 0.110 0.000 1.873 128 A HA -0.177 4.143 4.320 0.000 0.000 0.215 128 A C 2.147 179.752 177.584 0.034 0.000 1.186 128 A CA 1.498 53.631 52.037 0.161 0.000 0.616 128 A CB -0.668 18.518 19.000 0.310 0.000 0.823 128 A HN 0.411 nan 8.150 nan 0.000 0.442 129 R N -0.152 120.333 120.500 -0.025 0.000 2.096 129 R HA -0.170 4.170 4.340 0.000 0.000 0.240 129 R C 1.961 178.108 176.300 -0.255 0.000 1.139 129 R CA 2.112 58.011 56.100 -0.334 0.000 0.952 129 R CB -0.476 29.725 30.300 -0.164 0.000 0.854 129 R HN 0.580 nan 8.270 nan 0.000 0.436 130 I N 1.071 121.561 120.570 -0.133 0.000 2.226 130 I HA -0.293 3.877 4.170 0.000 0.000 0.245 130 I C 1.903 177.967 176.117 -0.088 0.000 1.100 130 I CA 1.137 62.355 61.300 -0.135 0.000 1.374 130 I CB -0.477 37.517 38.000 -0.010 0.000 1.057 130 I HN 0.263 nan 8.210 nan 0.000 0.413 131 N N 0.797 119.471 118.700 -0.044 0.000 2.188 131 N HA -0.154 4.586 4.740 0.000 0.000 0.184 131 N C 1.848 177.152 175.510 -0.344 0.000 1.018 131 N CA 1.082 54.050 53.050 -0.136 0.000 0.858 131 N CB -0.397 37.988 38.487 -0.170 0.000 0.989 131 N HN 0.194 nan 8.380 nan 0.000 0.426 132 L N 2.075 123.141 121.223 -0.263 0.000 2.017 132 L HA -0.086 4.254 4.340 0.000 0.000 0.208 132 L C 2.378 179.117 176.870 -0.218 0.000 1.073 132 L CA 1.588 56.293 54.840 -0.226 0.000 0.745 132 L CB -0.801 41.119 42.059 -0.232 0.000 0.894 132 L HN 0.060 nan 8.230 nan 0.000 0.432 133 R N -1.809 118.531 120.500 -0.267 0.000 2.103 133 R HA -0.246 4.094 4.340 0.000 0.000 0.242 133 R C 2.168 178.320 176.300 -0.247 0.000 1.142 133 R CA 1.929 57.859 56.100 -0.284 0.000 0.960 133 R CB -0.457 29.605 30.300 -0.396 0.000 0.858 133 R HN 0.415 nan 8.270 nan 0.000 0.439 134 Y N 0.355 120.548 120.300 -0.179 0.000 2.639 134 Y HA -0.109 4.441 4.550 0.000 0.000 0.297 134 Y C 2.390 178.206 175.900 -0.140 0.000 1.151 134 Y CA 1.484 59.492 58.100 -0.153 0.000 1.335 134 Y CB -0.305 38.050 38.460 -0.175 0.000 0.994 134 Y HN 0.270 nan 8.280 nan 0.000 0.548 135 T N -2.569 111.964 114.554 -0.035 0.000 3.035 135 T HA -0.070 4.280 4.350 0.000 0.000 0.268 135 T C 0.704 175.432 174.700 0.047 0.000 1.109 135 T CA 0.454 62.553 62.100 -0.002 0.000 1.119 135 T CB -0.202 68.676 68.868 0.017 0.000 0.900 135 T HN 0.127 nan 8.240 nan 0.000 0.503 136 K N 2.322 122.740 120.400 0.031 0.000 2.290 136 K HA 0.453 4.773 4.320 0.000 0.000 0.250 136 K C -0.836 175.812 176.600 0.080 0.000 1.092 136 K CA -0.485 55.834 56.287 0.053 0.000 1.006 136 K CB 1.385 33.893 32.500 0.014 0.000 1.549 136 K HN 0.104 nan 8.250 nan 0.000 0.436 137 V N 4.953 124.948 119.914 0.136 0.000 2.540 137 V HA -0.004 4.116 4.120 0.000 0.000 0.297 137 V C 0.504 176.679 176.094 0.135 0.000 1.024 137 V CA 0.343 62.737 62.300 0.156 0.000 1.105 137 V CB -0.181 31.783 31.823 0.234 0.000 0.938 137 V HN 0.535 nan 8.190 nan 0.000 0.482 138 L N 3.550 124.821 121.223 0.082 0.000 2.313 138 L HA 0.567 4.907 4.340 0.000 0.000 0.268 138 L C 0.320 177.198 176.870 0.014 0.000 1.010 138 L CA -0.531 54.331 54.840 0.036 0.000 0.814 138 L CB 1.871 43.936 42.059 0.010 0.000 1.304 138 L HN 0.561 nan 8.230 nan 0.000 0.441 139 S N 1.344 117.028 115.700 -0.026 0.000 2.489 139 S HA 0.302 4.772 4.470 0.000 0.000 0.277 139 S C -1.407 173.177 174.600 -0.027 0.000 1.230 139 S CA -1.428 56.742 58.200 -0.050 0.000 1.053 139 S CB 0.980 64.124 63.200 -0.093 0.000 0.955 139 S HN 0.449 nan 8.310 nan 0.000 0.488 140 P HA 0.078 nan 4.420 nan 0.000 0.223 140 P C 0.316 177.609 177.300 -0.011 0.000 1.151 140 P CA 0.680 63.774 63.100 -0.009 0.000 0.787 140 P CB -0.246 31.451 31.700 -0.004 0.000 0.788 141 I N -5.242 115.317 120.570 -0.019 0.000 2.913 141 I HA 0.450 4.620 4.170 0.000 0.000 0.302 141 I C -1.074 175.031 176.117 -0.020 0.000 1.246 141 I CA -1.205 60.088 61.300 -0.012 0.000 1.010 141 I CB 2.388 40.388 38.000 -0.001 0.000 1.259 141 I HN -0.433 nan 8.210 nan 0.000 0.434 142 S N 2.512 118.205 115.700 -0.012 0.000 2.549 142 S HA 0.784 5.254 4.470 0.000 0.000 0.279 142 S C 0.218 174.809 174.600 -0.015 0.000 1.321 142 S CA 0.517 58.706 58.200 -0.018 0.000 1.054 142 S CB 0.880 64.072 63.200 -0.013 0.000 0.899 142 S HN 1.138 nan 8.310 nan 0.000 0.497 143 G N 1.982 110.767 108.800 -0.025 0.000 2.317 143 G HA2 0.342 4.302 3.960 0.000 0.000 0.293 143 G HA3 0.342 4.302 3.960 0.000 0.000 0.293 143 G C -1.587 173.296 174.900 -0.029 0.000 1.287 143 G CA -1.057 44.030 45.100 -0.021 0.000 0.850 143 G HN 0.646 nan 8.290 nan 0.000 0.515 144 R N -0.318 120.169 120.500 -0.021 0.000 2.297 144 R HA 0.689 5.029 4.340 0.000 0.000 0.308 144 R C -0.697 175.588 176.300 -0.025 0.000 1.029 144 R CA -0.629 55.462 56.100 -0.016 0.000 0.929 144 R CB 1.005 31.303 30.300 -0.004 0.000 1.046 144 R HN 0.549 nan 8.270 nan 0.000 0.461 145 I N 4.144 124.695 120.570 -0.031 0.000 2.378 145 I HA 0.435 4.605 4.170 0.000 0.000 0.291 145 I C 0.306 176.450 176.117 0.045 0.000 0.992 145 I CA -0.335 60.931 61.300 -0.057 0.000 1.154 145 I CB 1.615 39.471 38.000 -0.240 0.000 1.315 145 I HN 0.827 nan 8.210 nan 0.000 0.448 146 G N 6.601 115.439 108.800 0.062 0.000 2.783 146 G HA2 0.351 4.311 3.960 0.000 0.000 0.182 146 G HA3 0.351 4.311 3.960 0.000 0.000 0.182 146 G C -0.264 174.743 174.900 0.178 0.000 1.516 146 G CA -0.762 44.399 45.100 0.103 0.000 1.079 146 G HN 0.626 nan 8.290 nan 0.000 0.573 147 R N -0.343 120.234 120.500 0.129 0.000 2.679 147 R HA 0.318 4.659 4.340 0.000 0.000 0.268 147 R C 0.149 176.568 176.300 0.199 0.000 1.044 147 R CA 0.125 56.304 56.100 0.131 0.000 1.105 147 R CB 0.696 31.044 30.300 0.081 0.000 0.989 147 R HN 0.340 nan 8.270 nan 0.000 0.447 148 S N 1.037 116.860 115.700 0.206 0.000 2.452 148 S HA 0.321 4.791 4.470 0.000 0.000 0.284 148 S C 0.675 175.388 174.600 0.188 0.000 1.171 148 S CA -0.606 57.775 58.200 0.302 0.000 1.064 148 S CB 1.277 64.642 63.200 0.274 0.000 0.967 148 S HN 0.691 nan 8.310 nan 0.000 0.484 149 A N 4.553 127.479 122.820 0.176 0.000 2.291 149 A HA 0.467 4.787 4.320 0.000 0.000 0.220 149 A C 0.053 177.683 177.584 0.077 0.000 1.262 149 A CA -0.127 51.969 52.037 0.100 0.000 0.867 149 A CB -0.140 18.902 19.000 0.071 0.000 0.888 149 A HN 0.704 nan 8.150 nan 0.000 0.487 150 V N 0.551 120.531 119.914 0.110 0.000 2.612 150 V HA 0.295 4.415 4.120 0.000 0.000 0.301 150 V C 0.349 176.499 176.094 0.093 0.000 1.059 150 V CA -0.282 62.057 62.300 0.066 0.000 0.886 150 V CB 1.837 33.654 31.823 -0.011 0.000 1.007 150 V HN 0.495 nan 8.190 nan 0.000 0.426 151 T N 2.428 117.014 114.554 0.054 0.000 2.898 151 T HA 0.336 4.686 4.350 0.000 0.000 0.301 151 T C 0.172 174.907 174.700 0.058 0.000 1.049 151 T CA -0.401 61.728 62.100 0.048 0.000 1.095 151 T CB 0.674 69.557 68.868 0.026 0.000 0.976 151 T HN 0.691 nan 8.240 nan 0.000 0.539 152 E N 0.776 121.008 120.200 0.053 0.000 2.408 152 E HA 0.372 4.722 4.350 0.000 0.000 0.259 152 E C 1.411 178.036 176.600 0.040 0.000 1.110 152 E CA 0.209 56.645 56.400 0.060 0.000 0.929 152 E CB 0.086 29.810 29.700 0.039 0.000 0.971 152 E HN 1.095 nan 8.360 nan 0.000 0.438 153 G N 0.617 109.443 108.800 0.042 0.000 2.196 153 G HA2 -0.354 3.606 3.960 0.000 0.000 0.268 153 G HA3 -0.354 3.606 3.960 0.000 0.000 0.268 153 G C 0.463 175.376 174.900 0.022 0.000 0.975 153 G CA 0.410 45.528 45.100 0.029 0.000 0.648 153 G HN 0.792 nan 8.290 nan 0.000 0.538 154 A N -0.881 121.951 122.820 0.021 0.000 2.267 154 A HA 0.773 5.093 4.320 0.000 0.000 0.271 154 A C 0.144 177.730 177.584 0.004 0.000 1.131 154 A CA 0.265 52.308 52.037 0.010 0.000 0.818 154 A CB 0.697 19.701 19.000 0.006 0.000 1.118 154 A HN 1.326 nan 8.150 nan 0.000 0.501 155 L N 0.751 121.973 121.223 -0.003 0.000 2.287 155 L HA 0.587 4.927 4.340 0.000 0.000 0.287 155 L C -0.299 176.561 176.870 -0.016 0.000 1.022 155 L CA -0.298 54.539 54.840 -0.004 0.000 0.814 155 L CB 1.460 43.517 42.059 -0.002 0.000 1.217 155 L HN 0.683 nan 8.230 nan 0.000 0.420 156 V N 1.274 121.176 119.914 -0.020 0.000 2.715 156 V HA 0.929 5.049 4.120 0.000 0.000 0.310 156 V C -0.296 175.783 176.094 -0.025 0.000 1.054 156 V CA -0.213 62.064 62.300 -0.038 0.000 0.928 156 V CB 1.682 33.460 31.823 -0.074 0.000 1.007 156 V HN 0.840 nan 8.190 nan 0.000 0.437 157 T N 0.293 114.826 114.554 -0.034 0.000 2.848 157 T HA 0.427 4.777 4.350 0.000 0.000 0.285 157 T C -0.280 174.388 174.700 -0.052 0.000 0.995 157 T CA -0.541 61.540 62.100 -0.031 0.000 0.970 157 T CB 1.228 70.082 68.868 -0.024 0.000 0.976 157 T HN 0.951 nan 8.240 nan 0.000 0.441 158 N N 1.653 120.316 118.700 -0.063 0.000 2.365 158 N HA 0.256 4.996 4.740 0.000 0.000 0.265 158 N C 1.493 176.955 175.510 -0.080 0.000 1.288 158 N CA 1.811 54.800 53.050 -0.101 0.000 0.869 158 N CB -0.290 38.121 38.487 -0.127 0.000 1.071 158 N HN 1.267 nan 8.380 nan 0.000 0.480 159 G N 2.550 111.302 108.800 -0.081 0.000 2.238 159 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 159 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 159 G C -0.159 174.713 174.900 -0.047 0.000 0.996 159 G CA 0.232 45.295 45.100 -0.061 0.000 0.632 159 G HN 0.889 nan 8.290 nan 0.000 0.503 160 Q N 0.356 120.128 119.800 -0.047 0.000 2.326 160 Q HA 0.503 4.843 4.340 0.000 0.000 0.314 160 Q C 1.613 177.592 176.000 -0.034 0.000 1.091 160 Q CA 0.738 56.518 55.803 -0.038 0.000 0.974 160 Q CB 0.735 29.449 28.738 -0.040 0.000 1.220 160 Q HN 1.004 nan 8.270 nan 0.000 0.398 161 A N 4.071 126.876 122.820 -0.025 0.000 1.877 161 A HA -0.175 4.145 4.320 0.000 0.000 0.216 161 A C 0.575 178.147 177.584 -0.019 0.000 1.186 161 A CA 1.293 53.318 52.037 -0.021 0.000 0.620 161 A CB -0.522 18.469 19.000 -0.015 0.000 0.822 161 A HN 0.899 nan 8.150 nan 0.000 0.443 162 N N 0.013 118.702 118.700 -0.018 0.000 2.520 162 N HA 0.438 5.178 4.740 0.000 0.000 0.273 162 N C -0.273 175.226 175.510 -0.018 0.000 1.155 162 N CA -0.079 52.963 53.050 -0.014 0.000 0.967 162 N CB 0.809 39.290 38.487 -0.009 0.000 1.092 162 N HN 0.442 nan 8.380 nan 0.000 0.457 163 A N 2.507 125.322 122.820 -0.009 0.000 2.340 163 A HA 0.185 4.505 4.320 0.000 0.000 0.268 163 A C 1.124 178.710 177.584 0.004 0.000 1.100 163 A CA -0.313 51.720 52.037 -0.007 0.000 0.803 163 A CB 0.430 19.431 19.000 0.003 0.000 1.043 163 A HN 0.792 nan 8.150 nan 0.000 0.488 164 M N 1.112 120.708 119.600 -0.007 0.000 2.156 164 M HA 0.111 4.591 4.480 0.000 0.000 0.264 164 M C 0.931 177.317 176.300 0.143 0.000 1.067 164 M CA 1.958 57.266 55.300 0.013 0.000 1.131 164 M CB -0.149 32.364 32.600 -0.145 0.000 1.368 164 M HN 0.845 nan 8.290 nan 0.000 0.416 165 A N -0.971 121.927 122.820 0.130 0.000 2.557 165 A HA 0.722 5.042 4.320 0.000 0.000 0.292 165 A C -1.036 176.572 177.584 0.040 0.000 1.139 165 A CA -0.675 51.437 52.037 0.125 0.000 0.665 165 A CB 1.307 20.400 19.000 0.155 0.000 1.285 165 A HN 0.088 nan 8.150 nan 0.000 0.433 166 T N 0.632 115.194 114.554 0.013 0.000 3.031 166 T HA 0.512 4.862 4.350 0.000 0.000 0.305 166 T C -1.073 173.609 174.700 -0.030 0.000 0.985 166 T CA -0.303 61.793 62.100 -0.006 0.000 1.008 166 T CB 1.220 70.094 68.868 0.010 0.000 1.005 166 T HN 0.687 nan 8.240 nan 0.000 0.444 167 V N 4.140 124.028 119.914 -0.043 0.000 2.509 167 V HA 0.445 4.565 4.120 0.000 0.000 0.284 167 V C -0.090 175.992 176.094 -0.019 0.000 1.047 167 V CA -0.445 61.826 62.300 -0.048 0.000 0.952 167 V CB 1.465 33.250 31.823 -0.063 0.000 0.988 167 V HN 0.816 nan 8.190 nan 0.000 0.469 168 Q N 3.283 123.076 119.800 -0.011 0.000 2.290 168 Q HA 0.354 4.694 4.340 0.000 0.000 0.269 168 Q C -0.789 175.216 176.000 0.009 0.000 1.016 168 Q CA -0.410 55.396 55.803 0.006 0.000 0.754 168 Q CB 2.557 31.301 28.738 0.009 0.000 1.247 168 Q HN 0.747 nan 8.270 nan 0.000 0.451 169 Q N 3.560 123.376 119.800 0.027 0.000 2.286 169 Q HA 0.138 4.478 4.340 0.000 0.000 0.267 169 Q C -0.138 175.874 176.000 0.019 0.000 1.028 169 Q CA 0.255 56.074 55.803 0.027 0.000 0.901 169 Q CB 0.561 29.346 28.738 0.079 0.000 1.183 169 Q HN 0.725 nan 8.270 nan 0.000 0.392 170 L N 2.767 123.976 121.223 -0.023 0.000 2.858 170 L HA 0.332 4.672 4.340 0.000 0.000 0.251 170 L C -0.226 176.589 176.870 -0.091 0.000 1.149 170 L CA -0.019 54.799 54.840 -0.037 0.000 0.955 170 L CB 0.486 42.532 42.059 -0.021 0.000 1.289 170 L HN 0.601 nan 8.230 nan 0.000 0.542 171 D N 1.315 121.630 120.400 -0.141 0.000 2.473 171 D HA 0.371 5.011 4.640 0.000 0.000 0.253 171 D C -2.371 173.714 176.300 -0.357 0.000 1.233 171 D CA -1.500 52.385 54.000 -0.193 0.000 0.908 171 D CB 2.185 42.918 40.800 -0.112 0.000 1.170 171 D HN -0.145 nan 8.370 nan 0.000 0.558 172 P HA 0.377 nan 4.420 nan 0.000 0.277 172 P C -0.638 176.386 177.300 -0.460 0.000 1.276 172 P CA -0.643 62.137 63.100 -0.534 0.000 0.788 172 P CB 0.863 32.127 31.700 -0.727 0.000 1.114 173 I N -1.253 119.175 120.570 -0.237 0.000 2.730 173 I HA 0.380 4.550 4.170 0.000 0.000 0.298 173 I C -1.035 175.080 176.117 -0.003 0.000 1.089 173 I CA -1.132 60.113 61.300 -0.092 0.000 1.041 173 I CB 1.314 39.294 38.000 -0.033 0.000 1.235 173 I HN 0.108 nan 8.210 nan 0.000 0.423 174 Y N 4.829 125.215 120.300 0.144 0.000 2.374 174 Y HA 0.557 5.107 4.550 0.000 0.000 0.322 174 Y C -0.131 175.767 175.900 -0.003 0.000 1.275 174 Y CA -0.782 57.361 58.100 0.073 0.000 1.307 174 Y CB 1.642 40.134 38.460 0.054 0.000 1.282 174 Y HN 0.176 nan 8.280 nan 0.000 0.509 175 V N 3.079 123.087 119.914 0.157 0.000 2.445 175 V HA 0.173 4.293 4.120 0.000 0.000 0.283 175 V C -1.125 174.959 176.094 -0.018 0.000 1.014 175 V CA -1.141 61.183 62.300 0.041 0.000 0.852 175 V CB 1.325 33.144 31.823 -0.006 0.000 1.021 175 V HN 0.634 nan 8.190 nan 0.000 0.435 176 D N 3.535 123.925 120.400 -0.017 0.000 2.371 176 D HA 0.337 4.977 4.640 0.000 0.000 0.256 176 D C -0.232 176.044 176.300 -0.040 0.000 1.193 176 D CA 0.402 54.369 54.000 -0.055 0.000 0.881 176 D CB 1.926 42.700 40.800 -0.043 0.000 1.143 176 D HN 0.233 nan 8.370 nan 0.000 0.473 177 V N 2.776 122.659 119.914 -0.052 0.000 2.448 177 V HA 0.385 4.505 4.120 0.000 0.000 0.295 177 V C 0.209 176.290 176.094 -0.021 0.000 1.025 177 V CA -0.737 61.543 62.300 -0.034 0.000 0.859 177 V CB 1.986 33.789 31.823 -0.033 0.000 0.988 177 V HN 0.628 nan 8.190 nan 0.000 0.431 178 T N 2.486 117.032 114.554 -0.013 0.000 2.758 178 T HA 0.724 5.074 4.350 0.000 0.000 0.285 178 T C -0.693 174.010 174.700 0.005 0.000 0.981 178 T CA -0.807 61.290 62.100 -0.005 0.000 0.965 178 T CB 1.675 70.539 68.868 -0.006 0.000 0.927 178 T HN 0.477 nan 8.240 nan 0.000 0.448 179 Q N 2.110 121.918 119.800 0.012 0.000 2.397 179 Q HA 0.438 4.778 4.340 0.000 0.000 0.275 179 Q C -2.934 173.072 176.000 0.011 0.000 1.090 179 Q CA -2.282 53.532 55.803 0.019 0.000 0.809 179 Q CB 2.607 31.367 28.738 0.036 0.000 1.362 179 Q HN 0.436 nan 8.270 nan 0.000 0.431 180 P HA 0.095 nan 4.420 nan 0.000 0.271 180 P C 0.478 177.777 177.300 -0.002 0.000 1.220 180 P CA 0.392 63.494 63.100 0.002 0.000 0.768 180 P CB 0.777 32.478 31.700 0.002 0.000 0.848 181 S N 2.480 118.177 115.700 -0.005 0.000 2.444 181 S HA -0.310 4.160 4.470 0.000 0.000 0.274 181 S C 1.959 176.548 174.600 -0.017 0.000 1.130 181 S CA 2.737 60.931 58.200 -0.011 0.000 1.243 181 S CB -1.604 61.588 63.200 -0.012 0.000 1.166 181 S HN 0.766 nan 8.310 nan 0.000 0.439 182 T N 1.293 115.838 114.554 -0.016 0.000 2.607 182 T HA -0.191 4.159 4.350 0.000 0.000 0.267 182 T C 1.901 176.585 174.700 -0.026 0.000 1.049 182 T CA 1.937 64.025 62.100 -0.021 0.000 1.162 182 T CB -1.115 67.743 68.868 -0.015 0.000 0.863 182 T HN 0.520 nan 8.240 nan 0.000 0.424 183 A N 2.217 125.028 122.820 -0.014 0.000 1.896 183 A HA -0.094 4.226 4.320 0.000 0.000 0.220 183 A C 2.427 179.995 177.584 -0.026 0.000 1.206 183 A CA 2.262 54.293 52.037 -0.010 0.000 0.647 183 A CB -1.227 17.778 19.000 0.009 0.000 0.828 183 A HN 0.583 nan 8.150 nan 0.000 0.455 184 L N -0.997 120.211 121.223 -0.023 0.000 2.042 184 L HA -0.148 4.192 4.340 0.000 0.000 0.210 184 L C 2.225 179.015 176.870 -0.133 0.000 1.076 184 L CA 2.286 57.096 54.840 -0.049 0.000 0.749 184 L CB -0.693 41.358 42.059 -0.014 0.000 0.893 184 L HN 0.326 nan 8.230 nan 0.000 0.432 185 L N 0.040 121.206 121.223 -0.095 0.000 2.042 185 L HA -0.211 4.129 4.340 0.000 0.000 0.210 185 L C 2.804 179.599 176.870 -0.126 0.000 1.076 185 L CA 2.240 57.016 54.840 -0.107 0.000 0.749 185 L CB -0.872 41.147 42.059 -0.066 0.000 0.893 185 L HN 0.497 nan 8.230 nan 0.000 0.432 186 R N -0.585 119.857 120.500 -0.097 0.000 2.088 186 R HA -0.188 4.152 4.340 0.000 0.000 0.232 186 R C 2.313 178.534 176.300 -0.132 0.000 1.136 186 R CA 2.264 58.313 56.100 -0.086 0.000 0.926 186 R CB -0.647 29.625 30.300 -0.048 0.000 0.837 186 R HN 0.420 nan 8.270 nan 0.000 0.429 187 L N 0.474 121.597 121.223 -0.166 0.000 2.081 187 L HA -0.193 4.147 4.340 0.000 0.000 0.212 187 L C 2.893 179.463 176.870 -0.501 0.000 1.080 187 L CA 1.602 56.293 54.840 -0.247 0.000 0.754 187 L CB -0.517 41.431 42.059 -0.185 0.000 0.893 187 L HN 0.289 nan 8.230 nan 0.000 0.433 188 R N -0.238 119.901 120.500 -0.601 0.000 2.096 188 R HA -0.136 4.204 4.340 0.000 0.000 0.235 188 R C 2.461 178.592 176.300 -0.281 0.000 1.127 188 R CA 1.182 56.934 56.100 -0.579 0.000 0.968 188 R CB -0.260 29.802 30.300 -0.396 0.000 0.861 188 R HN 0.433 nan 8.270 nan 0.000 0.440 189 R N 0.876 121.261 120.500 -0.192 0.000 2.075 189 R HA -0.135 4.205 4.340 0.000 0.000 0.230 189 R C 2.172 178.424 176.300 -0.080 0.000 1.140 189 R CA 1.624 57.660 56.100 -0.107 0.000 0.928 189 R CB -0.355 29.898 30.300 -0.079 0.000 0.834 189 R HN 0.351 nan 8.270 nan 0.000 0.429 190 E N 0.848 121.002 120.200 -0.076 0.000 2.147 190 E HA -0.251 4.099 4.350 0.000 0.000 0.199 190 E C 1.959 178.554 176.600 -0.009 0.000 1.005 190 E CA 1.205 57.587 56.400 -0.031 0.000 0.810 190 E CB -0.234 29.456 29.700 -0.015 0.000 0.736 190 E HN 0.123 nan 8.360 nan 0.000 0.460 191 L N 1.190 122.397 121.223 -0.028 0.000 1.976 191 L HA -0.103 4.237 4.340 0.000 0.000 0.209 191 L C 2.296 179.181 176.870 0.025 0.000 1.071 191 L CA 2.306 57.171 54.840 0.043 0.000 0.746 191 L CB -1.102 41.009 42.059 0.087 0.000 0.890 191 L HN 0.042 nan 8.230 nan 0.000 0.432 192 A N -1.062 121.753 122.820 -0.007 0.000 1.908 192 A HA -0.255 4.065 4.320 0.000 0.000 0.218 192 A C 2.496 180.081 177.584 0.001 0.000 1.181 192 A CA 2.272 54.308 52.037 -0.002 0.000 0.627 192 A CB -1.299 17.690 19.000 -0.019 0.000 0.818 192 A HN 0.664 nan 8.150 nan 0.000 0.445 193 S N -1.558 114.139 115.700 -0.006 0.000 2.426 193 S HA 0.139 4.609 4.470 0.000 0.000 0.220 193 S C 1.539 176.145 174.600 0.010 0.000 1.040 193 S CA 2.881 61.080 58.200 -0.001 0.000 1.094 193 S CB -0.440 62.757 63.200 -0.005 0.000 1.072 193 S HN 1.743 nan 8.310 nan 0.000 0.415 194 G N -0.703 108.107 108.800 0.016 0.000 3.658 194 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 194 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 194 G C 0.597 175.514 174.900 0.028 0.000 0.917 194 G CA 0.372 45.486 45.100 0.024 0.000 0.865 194 G HN 0.530 nan 8.290 nan 0.000 0.652 195 Q N -0.354 119.461 119.800 0.025 0.000 2.500 195 Q HA 0.255 4.595 4.340 0.000 0.000 0.213 195 Q C 0.238 176.263 176.000 0.043 0.000 0.974 195 Q CA 0.643 56.463 55.803 0.028 0.000 0.918 195 Q CB 0.350 29.100 28.738 0.020 0.000 0.980 195 Q HN 0.381 nan 8.270 nan 0.000 0.505 196 L N 0.719 121.975 121.223 0.056 0.000 2.381 196 L HA 0.210 4.550 4.340 0.000 0.000 0.268 196 L C -0.382 176.535 176.870 0.077 0.000 0.997 196 L CA -0.523 54.366 54.840 0.080 0.000 0.818 196 L CB 2.113 44.246 42.059 0.124 0.000 1.310 196 L HN -0.068 nan 8.230 nan 0.000 0.416 197 E N 3.452 123.695 120.200 0.073 0.000 2.037 197 E HA -0.030 4.321 4.350 0.000 0.000 0.253 197 E C -0.024 176.614 176.600 0.064 0.000 1.265 197 E CA 0.020 56.457 56.400 0.061 0.000 0.972 197 E CB 0.058 29.792 29.700 0.056 0.000 1.054 197 E HN 0.265 nan 8.360 nan 0.000 0.432 198 R N 2.424 122.962 120.500 0.062 0.000 2.473 198 R HA -0.040 4.300 4.340 0.000 0.000 0.315 198 R C 0.622 176.949 176.300 0.045 0.000 0.972 198 R CA 0.188 56.326 56.100 0.063 0.000 1.047 198 R CB 0.423 30.757 30.300 0.056 0.000 0.932 198 R HN 0.543 nan 8.270 nan 0.000 0.411 199 A N 3.802 126.643 122.820 0.034 0.000 1.924 199 A HA 0.254 4.574 4.320 0.000 0.000 0.211 199 A C 0.806 178.402 177.584 0.019 0.000 1.198 199 A CA 1.096 53.145 52.037 0.019 0.000 0.657 199 A CB 0.337 19.334 19.000 -0.006 0.000 0.852 199 A HN 0.771 nan 8.150 nan 0.000 0.454 200 G N -1.875 106.937 108.800 0.021 0.000 2.687 200 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 200 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 200 G C -0.747 174.177 174.900 0.041 0.000 1.420 200 G CA 0.124 45.239 45.100 0.025 0.000 0.796 200 G HN -0.085 nan 8.290 nan 0.000 0.485 201 D N -0.969 119.454 120.400 0.039 0.000 2.292 201 D HA -0.119 4.521 4.640 0.000 0.000 0.205 201 D C 1.369 177.709 176.300 0.066 0.000 0.994 201 D CA 1.784 55.812 54.000 0.045 0.000 0.897 201 D CB 0.234 41.056 40.800 0.036 0.000 0.907 201 D HN 0.406 nan 8.370 nan 0.000 0.467 202 N N -1.948 116.799 118.700 0.078 0.000 2.039 202 N HA 0.320 5.060 4.740 0.000 0.000 0.228 202 N C -1.190 174.423 175.510 0.172 0.000 1.369 202 N CA -0.132 53.001 53.050 0.139 0.000 0.806 202 N CB 1.115 39.670 38.487 0.113 0.000 1.190 202 N HN 0.034 nan 8.380 nan 0.000 0.506 203 A N 0.291 123.139 122.820 0.046 0.000 2.423 203 A HA 0.906 5.226 4.320 0.000 0.000 0.304 203 A C -1.118 176.422 177.584 -0.074 0.000 1.104 203 A CA -0.536 51.412 52.037 -0.148 0.000 0.757 203 A CB 1.456 20.346 19.000 -0.184 0.000 1.313 203 A HN 0.100 nan 8.150 nan 0.000 0.423 204 A N 0.993 123.704 122.820 -0.180 0.000 2.340 204 A HA 0.673 4.993 4.320 0.000 0.000 0.331 204 A C -0.110 177.444 177.584 -0.049 0.000 1.140 204 A CA -0.683 51.338 52.037 -0.027 0.000 0.801 204 A CB 0.512 19.560 19.000 0.081 0.000 1.234 204 A HN 0.780 nan 8.150 nan 0.000 0.469 205 K N 0.234 120.642 120.400 0.013 0.000 2.469 205 K HA 0.408 4.728 4.320 0.000 0.000 0.274 205 K C -0.690 175.946 176.600 0.059 0.000 0.983 205 K CA 0.298 56.609 56.287 0.039 0.000 0.974 205 K CB 0.511 33.046 32.500 0.058 0.000 0.913 205 K HN 0.409 nan 8.250 nan 0.000 0.493 206 V N 0.647 120.631 119.914 0.118 0.000 3.120 206 V HA 0.272 4.392 4.120 0.000 0.000 0.303 206 V C -0.728 175.582 176.094 0.361 0.000 1.238 206 V CA -1.047 61.361 62.300 0.179 0.000 1.008 206 V CB 2.199 34.080 31.823 0.096 0.000 1.064 206 V HN 0.980 nan 8.190 nan 0.000 0.434 207 S N 2.189 118.070 115.700 0.302 0.000 2.648 207 S HA 0.932 5.402 4.470 0.000 0.000 0.305 207 S C -1.153 173.597 174.600 0.250 0.000 1.094 207 S CA -0.726 57.602 58.200 0.213 0.000 0.983 207 S CB 2.155 65.416 63.200 0.103 0.000 1.101 207 S HN 0.804 nan 8.310 nan 0.000 0.514 208 L N 1.010 122.220 121.223 -0.021 0.000 2.365 208 L HA 0.666 5.006 4.340 0.000 0.000 0.273 208 L C -0.727 176.172 176.870 0.049 0.000 1.000 208 L CA -0.453 54.403 54.840 0.026 0.000 0.819 208 L CB 1.862 43.742 42.059 -0.298 0.000 1.284 208 L HN 0.946 nan 8.230 nan 0.000 0.418 209 K N 5.760 126.227 120.400 0.111 0.000 2.425 209 K HA 0.525 4.845 4.320 0.000 0.000 0.259 209 K C -1.028 175.643 176.600 0.118 0.000 0.978 209 K CA -0.610 55.737 56.287 0.100 0.000 0.883 209 K CB 0.786 33.342 32.500 0.093 0.000 1.110 209 K HN 0.713 nan 8.250 nan 0.000 0.436 210 L N 2.555 123.833 121.223 0.092 0.000 2.474 210 L HA 0.059 4.399 4.340 0.000 0.000 0.259 210 L C 1.795 178.732 176.870 0.112 0.000 1.232 210 L CA 0.019 54.915 54.840 0.093 0.000 0.821 210 L CB 0.282 42.386 42.059 0.075 0.000 1.108 210 L HN 0.819 nan 8.230 nan 0.000 0.495 211 E N 0.804 121.076 120.200 0.121 0.000 2.265 211 E HA -0.238 4.112 4.350 0.000 0.000 0.196 211 E C 0.966 177.622 176.600 0.093 0.000 0.996 211 E CA 1.443 57.925 56.400 0.137 0.000 0.832 211 E CB 0.098 29.896 29.700 0.162 0.000 0.756 211 E HN 0.842 nan 8.360 nan 0.000 0.491 212 D N -1.374 119.069 120.400 0.071 0.000 2.340 212 D HA 0.066 4.706 4.640 0.000 0.000 0.220 212 D C 1.320 177.643 176.300 0.039 0.000 1.039 212 D CA 0.800 54.830 54.000 0.051 0.000 0.866 212 D CB 0.392 41.218 40.800 0.043 0.000 0.913 212 D HN 0.319 nan 8.370 nan 0.000 0.523 213 G N -0.056 108.770 108.800 0.043 0.000 2.258 213 G HA2 -0.297 3.663 3.960 0.000 0.000 0.233 213 G HA3 -0.297 3.663 3.960 0.000 0.000 0.233 213 G C 0.451 175.368 174.900 0.029 0.000 1.006 213 G CA 0.323 45.440 45.100 0.028 0.000 0.620 213 G HN 0.693 nan 8.290 nan 0.000 0.511 214 S N -0.065 115.656 115.700 0.035 0.000 2.560 214 S HA 0.325 4.795 4.470 0.000 0.000 0.276 214 S C 0.408 175.032 174.600 0.039 0.000 1.350 214 S CA 1.279 59.498 58.200 0.031 0.000 1.024 214 S CB 1.095 64.316 63.200 0.036 0.000 0.864 214 S HN 1.005 nan 8.310 nan 0.000 0.536 215 Q N 2.774 122.589 119.800 0.024 0.000 2.400 215 Q HA 0.300 4.640 4.340 0.000 0.000 0.255 215 Q C -1.391 174.621 176.000 0.020 0.000 1.008 215 Q CA -0.607 55.210 55.803 0.025 0.000 0.841 215 Q CB 0.514 29.254 28.738 0.003 0.000 1.220 215 Q HN 0.702 nan 8.270 nan 0.000 0.474 216 Y N 7.615 127.851 120.300 -0.107 0.000 2.729 216 Y HA 0.040 4.590 4.550 0.000 0.000 0.331 216 Y C -1.522 174.279 175.900 -0.165 0.000 1.208 216 Y CA -1.131 56.876 58.100 -0.155 0.000 1.521 216 Y CB 0.683 38.990 38.460 -0.256 0.000 1.233 216 Y HN 0.692 nan 8.280 nan 0.000 0.539 217 P HA -0.248 nan 4.420 nan 0.000 0.213 217 P C 0.158 177.268 177.300 -0.316 0.000 1.176 217 P CA 1.274 64.136 63.100 -0.397 0.000 0.919 217 P CB 0.093 31.536 31.700 -0.429 0.000 0.791 218 L N 0.149 121.107 121.223 -0.442 0.000 2.482 218 L HA 0.111 4.451 4.340 0.000 0.000 0.273 218 L C 0.939 177.803 176.870 -0.009 0.000 1.228 218 L CA 0.539 55.308 54.840 -0.118 0.000 0.827 218 L CB -1.016 41.058 42.059 0.024 0.000 1.099 218 L HN 0.181 nan 8.230 nan 0.000 0.494 219 E N -0.410 119.828 120.200 0.063 0.000 2.221 219 E HA 0.664 5.014 4.350 0.000 0.000 0.268 219 E C -0.567 176.245 176.600 0.353 0.000 0.933 219 E CA -0.575 55.920 56.400 0.158 0.000 0.809 219 E CB 2.183 31.954 29.700 0.119 0.000 1.190 219 E HN 0.751 nan 8.360 nan 0.000 0.406 220 G N 1.986 111.180 108.800 0.656 0.000 2.725 220 G HA2 0.415 4.375 3.960 0.000 0.000 0.288 220 G HA3 0.415 4.375 3.960 0.000 0.000 0.288 220 G C -1.165 173.775 174.900 0.066 0.000 1.399 220 G CA -0.894 44.463 45.100 0.429 0.000 0.859 220 G HN 0.481 nan 8.290 nan 0.000 0.479 221 R N -0.793 119.668 120.500 -0.066 0.000 2.441 221 R HA 0.408 4.748 4.340 0.000 0.000 0.284 221 R C -0.856 175.294 176.300 -0.250 0.000 1.070 221 R CA -0.523 55.504 56.100 -0.121 0.000 1.047 221 R CB 1.338 31.594 30.300 -0.073 0.000 1.016 221 R HN 0.259 nan 8.270 nan 0.000 0.477 222 L N 3.225 124.273 121.223 -0.292 0.000 2.384 222 L HA 0.226 4.566 4.340 0.000 0.000 0.261 222 L C -0.514 176.019 176.870 -0.562 0.000 1.024 222 L CA -0.248 54.348 54.840 -0.408 0.000 0.899 222 L CB 0.890 42.692 42.059 -0.428 0.000 1.243 222 L HN 0.489 nan 8.230 nan 0.000 0.449 223 E N 3.290 123.279 120.200 -0.351 0.000 2.414 223 E HA -0.013 4.337 4.350 0.000 0.000 0.263 223 E C -0.023 176.405 176.600 -0.286 0.000 1.000 223 E CA 0.256 56.497 56.400 -0.266 0.000 0.914 223 E CB 0.672 30.305 29.700 -0.113 0.000 0.948 223 E HN 0.509 nan 8.360 nan 0.000 0.444 224 F N 0.407 120.340 119.950 -0.028 0.000 2.749 224 F HA -0.028 4.499 4.527 0.000 0.000 0.300 224 F C 1.585 177.364 175.800 -0.035 0.000 1.103 224 F CA -0.121 57.861 58.000 -0.030 0.000 1.342 224 F CB 0.082 39.071 39.000 -0.019 0.000 1.098 224 F HN 0.197 nan 8.300 nan 0.000 0.586 225 S N 1.685 117.457 115.700 0.120 0.000 2.515 225 S HA 0.096 4.566 4.470 0.000 0.000 0.285 225 S C 0.091 174.703 174.600 0.019 0.000 1.265 225 S CA -0.834 57.398 58.200 0.055 0.000 1.079 225 S CB -0.042 63.169 63.200 0.019 0.000 0.877 225 S HN 0.379 nan 8.310 nan 0.000 0.493 226 E N 2.815 123.025 120.200 0.016 0.000 2.415 226 E HA 0.229 4.579 4.350 0.000 0.000 0.262 226 E C 0.195 176.772 176.600 -0.039 0.000 1.038 226 E CA -0.615 55.781 56.400 -0.007 0.000 0.921 226 E CB 0.756 30.453 29.700 -0.005 0.000 0.950 226 E HN 0.298 nan 8.360 nan 0.000 0.438 227 V N 1.307 121.185 119.914 -0.060 0.000 3.307 227 V HA 0.156 4.276 4.120 0.000 0.000 0.244 227 V C -0.029 176.025 176.094 -0.066 0.000 1.196 227 V CA 1.275 63.524 62.300 -0.085 0.000 1.132 227 V CB 0.447 32.185 31.823 -0.142 0.000 0.875 227 V HN 0.902 nan 8.190 nan 0.000 0.468 228 S N -1.048 114.620 115.700 -0.053 0.000 2.565 228 S HA 0.722 5.192 4.470 0.000 0.000 0.269 228 S C -1.415 173.167 174.600 -0.029 0.000 1.153 228 S CA -0.589 57.587 58.200 -0.041 0.000 0.835 228 S CB 2.094 65.267 63.200 -0.044 0.000 1.122 228 S HN 0.057 nan 8.310 nan 0.000 0.462 229 V N 1.173 121.073 119.914 -0.023 0.000 2.638 229 V HA 0.516 4.636 4.120 0.000 0.000 0.306 229 V C -0.934 175.151 176.094 -0.015 0.000 1.052 229 V CA -0.671 61.619 62.300 -0.017 0.000 0.885 229 V CB 1.686 33.500 31.823 -0.015 0.000 0.999 229 V HN 1.044 nan 8.190 nan 0.000 0.424 230 D N 2.540 122.933 120.400 -0.012 0.000 2.517 230 D HA 0.189 4.829 4.640 0.000 0.000 0.220 230 D C 1.236 177.531 176.300 -0.009 0.000 1.158 230 D CA 0.025 54.019 54.000 -0.010 0.000 0.992 230 D CB 0.513 41.308 40.800 -0.008 0.000 1.058 230 D HN 0.642 nan 8.370 nan 0.000 0.516 231 E N 1.466 121.660 120.200 -0.009 0.000 2.339 231 E HA -0.218 4.132 4.350 0.000 0.000 0.201 231 E C 1.853 178.449 176.600 -0.007 0.000 1.015 231 E CA 0.901 57.296 56.400 -0.009 0.000 0.841 231 E CB 0.172 29.867 29.700 -0.009 0.000 0.754 231 E HN 0.668 nan 8.360 nan 0.000 0.508 232 G N 0.799 109.595 108.800 -0.007 0.000 2.434 232 G HA2 -0.257 3.703 3.960 0.000 0.000 0.214 232 G HA3 -0.257 3.703 3.960 0.000 0.000 0.214 232 G C 1.696 176.593 174.900 -0.005 0.000 1.202 232 G CA 1.374 46.470 45.100 -0.006 0.000 0.788 232 G HN 0.393 nan 8.290 nan 0.000 0.539 233 T N -2.513 112.037 114.554 -0.005 0.000 3.107 233 T HA 0.393 4.743 4.350 0.000 0.000 0.249 233 T C 1.951 176.648 174.700 -0.005 0.000 1.096 233 T CA 0.890 62.988 62.100 -0.005 0.000 1.012 233 T CB 0.276 69.141 68.868 -0.004 0.000 0.977 233 T HN 1.390 nan 8.240 nan 0.000 0.527 234 G N 1.435 110.231 108.800 -0.006 0.000 2.220 234 G HA2 -0.323 3.637 3.960 0.000 0.000 0.269 234 G HA3 -0.323 3.637 3.960 0.000 0.000 0.269 234 G C 0.383 175.279 174.900 -0.007 0.000 0.977 234 G CA 0.322 45.418 45.100 -0.007 0.000 0.634 234 G HN 0.774 nan 8.290 nan 0.000 0.539 235 S N -0.591 115.106 115.700 -0.006 0.000 2.566 235 S HA 0.427 4.897 4.470 0.000 0.000 0.280 235 S C 0.476 175.072 174.600 -0.007 0.000 1.343 235 S CA 0.295 58.492 58.200 -0.005 0.000 1.036 235 S CB 2.007 65.204 63.200 -0.004 0.000 0.866 235 S HN 0.840 nan 8.310 nan 0.000 0.526 236 V N 1.772 121.684 119.914 -0.004 0.000 2.769 236 V HA 0.546 4.666 4.120 0.000 0.000 0.312 236 V C 0.054 176.143 176.094 -0.007 0.000 1.061 236 V CA -0.693 61.603 62.300 -0.006 0.000 0.931 236 V CB 2.324 34.147 31.823 -0.000 0.000 1.010 236 V HN 0.893 nan 8.190 nan 0.000 0.433 237 T N 5.268 119.812 114.554 -0.018 0.000 2.809 237 T HA 0.679 5.029 4.350 0.000 0.000 0.284 237 T C -0.420 174.253 174.700 -0.045 0.000 0.992 237 T CA -0.168 61.914 62.100 -0.031 0.000 0.957 237 T CB 0.678 69.520 68.868 -0.043 0.000 0.942 237 T HN 0.600 nan 8.240 nan 0.000 0.439 238 I N 0.457 121.001 120.570 -0.043 0.000 3.067 238 I HA 0.772 4.942 4.170 0.000 0.000 0.312 238 I C -0.523 175.520 176.117 -0.124 0.000 1.073 238 I CA -1.549 59.712 61.300 -0.065 0.000 1.016 238 I CB 2.097 40.099 38.000 0.003 0.000 1.227 238 I HN 0.284 nan 8.210 nan 0.000 0.456 239 R N 1.795 122.186 120.500 -0.181 0.000 2.670 239 R HA 0.783 5.123 4.340 0.000 0.000 0.289 239 R C -0.884 175.307 176.300 -0.181 0.000 0.965 239 R CA -0.741 55.225 56.100 -0.223 0.000 0.899 239 R CB 2.244 32.268 30.300 -0.459 0.000 1.173 239 R HN 0.876 nan 8.270 nan 0.000 0.456 240 A N 2.032 124.750 122.820 -0.170 0.000 2.306 240 A HA 0.622 4.942 4.320 0.000 0.000 0.330 240 A C -0.635 176.845 177.584 -0.173 0.000 1.146 240 A CA -0.594 51.267 52.037 -0.293 0.000 0.827 240 A CB 1.286 19.993 19.000 -0.488 0.000 1.178 240 A HN 0.429 nan 8.150 nan 0.000 0.490 241 V N 2.597 122.363 119.914 -0.247 0.000 2.357 241 V HA 0.366 4.486 4.120 0.000 0.000 0.281 241 V C -1.289 174.713 176.094 -0.154 0.000 1.015 241 V CA -0.233 62.026 62.300 -0.068 0.000 0.827 241 V CB 0.212 32.101 31.823 0.110 0.000 1.018 241 V HN 0.676 nan 8.190 nan 0.000 0.432 242 F N 5.450 125.384 119.950 -0.027 0.000 2.397 242 F HA 0.658 5.185 4.527 0.000 0.000 0.331 242 F C -2.171 173.579 175.800 -0.083 0.000 1.090 242 F CA -3.020 54.947 58.000 -0.054 0.000 1.065 242 F CB 1.492 40.418 39.000 -0.123 0.000 1.184 242 F HN 0.262 nan 8.300 nan 0.000 0.499 243 P HA 0.203 nan 4.420 nan 0.000 0.285 243 P C -0.739 176.638 177.300 0.129 0.000 1.259 243 P CA -0.262 62.889 63.100 0.084 0.000 0.794 243 P CB 0.639 32.390 31.700 0.085 0.000 0.940 244 N N 3.379 122.107 118.700 0.047 0.000 2.733 244 N HA 0.191 4.931 4.740 0.000 0.000 0.271 244 N C -1.980 173.549 175.510 0.032 0.000 1.720 244 N CA -2.031 51.067 53.050 0.081 0.000 0.803 244 N CB 0.477 38.972 38.487 0.015 0.000 1.208 244 N HN 0.137 nan 8.380 nan 0.000 0.498 245 P HA 0.070 nan 4.420 nan 0.000 0.233 245 P C -0.174 177.127 177.300 0.002 0.000 1.167 245 P CA 0.718 63.818 63.100 -0.001 0.000 0.770 245 P CB 0.521 32.215 31.700 -0.010 0.000 0.837 246 N N -0.328 118.384 118.700 0.019 0.000 2.177 246 N HA 0.037 4.777 4.740 0.000 0.000 0.218 246 N C 0.270 175.793 175.510 0.022 0.000 1.182 246 N CA -0.226 52.831 53.050 0.012 0.000 0.882 246 N CB -0.218 38.269 38.487 0.000 0.000 1.052 246 N HN -0.003 nan 8.380 nan 0.000 0.519 247 N N 1.283 120.001 118.700 0.030 0.000 2.800 247 N HA -0.176 4.564 4.740 0.000 0.000 0.250 247 N C 0.419 175.953 175.510 0.040 0.000 1.078 247 N CA 0.701 53.766 53.050 0.025 0.000 0.804 247 N CB -0.687 37.807 38.487 0.012 0.000 1.135 247 N HN 0.517 nan 8.380 nan 0.000 0.565 248 E N -0.024 120.222 120.200 0.078 0.000 2.204 248 E HA -0.041 4.309 4.350 0.000 0.000 0.195 248 E C 0.592 177.238 176.600 0.077 0.000 0.990 248 E CA 0.660 57.119 56.400 0.099 0.000 0.821 248 E CB 0.191 29.996 29.700 0.175 0.000 0.750 248 E HN 0.413 nan 8.360 nan 0.000 0.477 249 L N 1.845 123.096 121.223 0.046 0.000 2.289 249 L HA 0.384 4.724 4.340 0.000 0.000 0.285 249 L C -0.293 176.562 176.870 -0.026 0.000 1.049 249 L CA -0.375 54.444 54.840 -0.036 0.000 0.804 249 L CB 0.862 42.836 42.059 -0.142 0.000 1.195 249 L HN -0.009 nan 8.230 nan 0.000 0.428 250 L N 3.891 125.094 121.223 -0.033 0.000 2.371 250 L HA 0.575 4.915 4.340 0.000 0.000 0.262 250 L C -2.397 174.446 176.870 -0.046 0.000 1.006 250 L CA -2.141 52.681 54.840 -0.030 0.000 0.818 250 L CB 2.345 44.390 42.059 -0.024 0.000 1.354 250 L HN 0.323 nan 8.230 nan 0.000 0.415 251 P HA 0.135 nan 4.420 nan 0.000 0.269 251 P C 0.639 177.879 177.300 -0.100 0.000 1.215 251 P CA 0.516 63.587 63.100 -0.049 0.000 0.780 251 P CB 0.653 32.338 31.700 -0.025 0.000 0.898 252 G N 0.459 109.169 108.800 -0.149 0.000 2.176 252 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 252 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 252 G C 0.102 174.717 174.900 -0.476 0.000 0.979 252 G CA -0.247 44.685 45.100 -0.280 0.000 0.641 252 G HN 0.444 nan 8.290 nan 0.000 0.530 253 M N 0.560 119.973 119.600 -0.313 0.000 2.185 253 M HA 0.512 4.992 4.480 0.000 0.000 0.357 253 M C -0.211 175.911 176.300 -0.296 0.000 1.260 253 M CA -0.214 54.918 55.300 -0.281 0.000 1.124 253 M CB 0.360 32.895 32.600 -0.109 0.000 1.600 253 M HN 0.049 nan 8.290 nan 0.000 0.467 254 F N 3.603 123.566 119.950 0.022 0.000 2.421 254 F HA 0.454 4.981 4.527 0.000 0.000 0.358 254 F C 0.385 176.208 175.800 0.037 0.000 1.115 254 F CA -0.657 57.353 58.000 0.015 0.000 1.160 254 F CB 0.269 39.284 39.000 0.025 0.000 1.123 254 F HN 0.320 nan 8.300 nan 0.000 0.508 255 V N 0.452 120.465 119.914 0.165 0.000 3.156 255 V HA 0.680 4.800 4.120 0.000 0.000 0.310 255 V C -1.461 174.660 176.094 0.044 0.000 1.234 255 V CA -0.959 61.434 62.300 0.155 0.000 1.065 255 V CB 2.335 34.228 31.823 0.115 0.000 1.088 255 V HN 0.613 nan 8.190 nan 0.000 0.451 256 H N 0.366 119.502 119.070 0.110 0.000 2.609 256 H HA 0.839 5.395 4.556 0.000 0.000 0.344 256 H C 0.030 175.434 175.328 0.127 0.000 1.040 256 H CA 0.484 56.593 56.048 0.102 0.000 1.216 256 H CB 1.785 31.596 29.762 0.082 0.000 1.529 256 H HN 1.199 nan 8.280 nan 0.000 0.519 257 A N 3.503 126.440 122.820 0.196 0.000 2.309 257 A HA 0.327 4.647 4.320 0.000 0.000 0.290 257 A C -0.306 177.390 177.584 0.188 0.000 1.206 257 A CA -0.649 51.512 52.037 0.207 0.000 0.850 257 A CB 0.255 19.320 19.000 0.107 0.000 1.118 257 A HN 0.782 nan 8.150 nan 0.000 0.523 258 Q N 1.489 121.404 119.800 0.191 0.000 2.278 258 Q HA 0.606 4.946 4.340 0.000 0.000 0.257 258 Q C -0.992 175.083 176.000 0.125 0.000 0.928 258 Q CA -0.008 55.881 55.803 0.144 0.000 0.932 258 Q CB 2.006 30.816 28.738 0.120 0.000 1.221 258 Q HN 0.727 nan 8.270 nan 0.000 0.434 259 L N 2.097 123.384 121.223 0.106 0.000 2.401 259 L HA 0.426 4.766 4.340 0.000 0.000 0.266 259 L C -1.310 175.610 176.870 0.082 0.000 0.991 259 L CA -0.925 53.974 54.840 0.097 0.000 0.818 259 L CB 2.354 44.477 42.059 0.106 0.000 1.321 259 L HN 0.544 nan 8.230 nan 0.000 0.413 260 Q N 3.329 123.173 119.800 0.074 0.000 2.394 260 Q HA 0.295 4.635 4.340 0.000 0.000 0.259 260 Q C -1.258 174.777 176.000 0.059 0.000 1.021 260 Q CA -0.169 55.670 55.803 0.060 0.000 0.805 260 Q CB 1.182 29.950 28.738 0.051 0.000 1.226 260 Q HN 0.465 nan 8.270 nan 0.000 0.476 261 E N 1.938 122.170 120.200 0.054 0.000 2.259 261 E HA 0.390 4.740 4.350 0.000 0.000 0.281 261 E C -0.052 176.569 176.600 0.036 0.000 1.027 261 E CA -0.463 55.965 56.400 0.048 0.000 0.838 261 E CB 1.004 30.731 29.700 0.044 0.000 1.066 261 E HN 0.788 nan 8.360 nan 0.000 0.401 262 G N 2.617 111.436 108.800 0.032 0.000 3.101 262 G HA2 0.409 4.370 3.960 0.000 0.000 0.272 262 G HA3 0.409 4.370 3.960 0.000 0.000 0.272 262 G C -0.323 174.588 174.900 0.019 0.000 0.801 262 G CA 0.011 45.126 45.100 0.025 0.000 1.978 262 G HN 0.469 nan 8.290 nan 0.000 0.591 263 V N -0.978 118.947 119.914 0.017 0.000 2.891 263 V HA 0.848 4.968 4.120 0.000 0.000 0.304 263 V C 0.125 176.226 176.094 0.013 0.000 1.171 263 V CA -0.967 61.340 62.300 0.013 0.000 0.943 263 V CB 0.937 32.767 31.823 0.011 0.000 1.037 263 V HN 0.795 nan 8.190 nan 0.000 0.427 264 K N 1.658 122.064 120.400 0.010 0.000 2.448 264 K HA 0.683 5.003 4.320 0.000 0.000 0.278 264 K C 0.097 176.703 176.600 0.009 0.000 1.009 264 K CA 0.671 56.964 56.287 0.010 0.000 0.995 264 K CB 0.280 32.785 32.500 0.008 0.000 0.917 264 K HN 2.508 nan 8.250 nan 0.000 0.481 265 Q N 0.279 120.085 119.800 0.010 0.000 2.310 265 Q HA 0.628 4.968 4.340 0.000 0.000 0.270 265 Q C -0.064 175.941 176.000 0.008 0.000 1.025 265 Q CA -0.418 55.391 55.803 0.010 0.000 0.772 265 Q CB 0.798 29.543 28.738 0.012 0.000 1.253 265 Q HN 1.404 nan 8.270 nan 0.000 0.450 266 K N 0.209 120.613 120.400 0.007 0.000 2.182 266 K HA 0.997 5.317 4.320 0.000 0.000 0.262 266 K C -0.278 176.325 176.600 0.006 0.000 0.957 266 K CA -0.182 56.108 56.287 0.006 0.000 0.842 266 K CB 1.538 34.041 32.500 0.005 0.000 1.099 266 K HN 2.182 nan 8.250 nan 0.000 0.438 267 A N 0.313 123.136 122.820 0.005 0.000 2.594 267 A HA 0.792 5.112 4.320 0.000 0.000 0.295 267 A C -0.207 177.380 177.584 0.004 0.000 1.071 267 A CA -0.043 51.997 52.037 0.005 0.000 0.685 267 A CB 0.574 19.577 19.000 0.006 0.000 1.285 267 A HN 2.166 nan 8.150 nan 0.000 0.405 268 I N 0.240 120.812 120.570 0.003 0.000 2.517 268 I HA 0.585 4.755 4.170 0.000 0.000 0.285 268 I C 0.491 176.610 176.117 0.002 0.000 1.106 268 I CA 0.359 61.661 61.300 0.003 0.000 1.402 268 I CB -0.050 37.952 38.000 0.002 0.000 1.399 268 I HN 1.815 nan 8.210 nan 0.000 0.535 269 L N 5.751 126.975 121.223 0.002 0.000 2.426 269 L HA 0.905 5.245 4.340 0.000 0.000 0.255 269 L C 0.784 177.655 176.870 0.002 0.000 1.080 269 L CA -0.393 54.449 54.840 0.002 0.000 0.960 269 L CB -0.117 41.943 42.059 0.002 0.000 1.326 269 L HN 1.867 nan 8.230 nan 0.000 0.441 270 A N 3.199 126.020 122.820 0.001 0.000 2.444 270 A HA 0.645 4.965 4.320 0.000 0.000 0.273 270 A C -2.095 175.489 177.584 0.001 0.000 1.136 270 A CA -1.130 50.907 52.037 0.001 0.000 0.799 270 A CB -0.528 18.473 19.000 0.001 0.000 1.081 270 A HN 0.655 nan 8.150 nan 0.000 0.509 271 P HA 0.240 nan 4.420 nan 0.000 0.265 271 P C 1.138 178.438 177.300 0.000 0.000 1.187 271 P CA 0.717 63.817 63.100 0.001 0.000 0.766 271 P CB 0.582 32.283 31.700 0.001 0.000 0.820 272 Q N 1.892 121.692 119.800 0.000 0.000 2.364 272 Q HA -0.117 4.223 4.340 0.000 0.000 0.207 272 Q C 2.174 178.174 176.000 0.000 0.000 0.970 272 Q CA 2.125 57.929 55.803 0.000 0.000 0.888 272 Q CB -1.654 27.084 28.738 -0.000 0.000 0.951 272 Q HN 0.637 nan 8.270 nan 0.000 0.469 273 Q N -0.063 119.737 119.800 0.000 0.000 2.541 273 Q HA 0.331 4.671 4.340 0.000 0.000 0.215 273 Q C 1.579 177.579 176.000 0.000 0.000 0.977 273 Q CA 1.045 56.848 55.803 0.000 0.000 0.934 273 Q CB -0.323 28.415 28.738 0.000 0.000 0.988 273 Q HN 0.980 nan 8.270 nan 0.000 0.521 274 G N -1.888 106.912 108.800 0.000 0.000 4.773 274 G HA2 0.553 4.513 3.960 0.000 0.000 0.269 274 G HA3 0.553 4.513 3.960 0.000 0.000 0.269 274 G C -0.188 174.712 174.900 0.000 0.000 0.992 274 G CA 0.681 45.781 45.100 0.000 0.000 0.775 274 G HN 1.166 nan 8.290 nan 0.000 0.471 275 V N -1.348 118.566 119.914 0.000 0.000 3.147 275 V HA 1.041 5.161 4.120 0.000 0.000 0.306 275 V C -0.220 175.874 176.094 -0.000 0.000 1.209 275 V CA -0.321 61.979 62.300 0.000 0.000 1.023 275 V CB 1.767 33.590 31.823 -0.000 0.000 1.059 275 V HN 0.620 nan 8.190 nan 0.000 0.435 276 T N 0.905 115.459 114.554 -0.000 0.000 2.896 276 T HA 1.036 5.386 4.350 0.000 0.000 0.297 276 T C -0.191 174.509 174.700 -0.000 0.000 1.108 276 T CA -0.164 61.936 62.100 -0.000 0.000 1.004 276 T CB 1.370 70.238 68.868 0.000 0.000 1.159 276 T HN 2.159 nan 8.240 nan 0.000 0.499 277 R N 1.117 121.616 120.500 -0.000 0.000 2.363 277 R HA 0.735 5.075 4.340 0.000 0.000 0.297 277 R C -0.164 176.136 176.300 -0.000 0.000 1.208 277 R CA 0.146 56.246 56.100 -0.000 0.000 1.121 277 R CB -1.071 29.229 30.300 -0.000 0.000 1.124 277 R HN 1.262 nan 8.270 nan 0.000 0.561 278 D N -0.148 120.251 120.400 -0.000 0.000 2.341 278 D HA 0.677 5.317 4.640 0.000 0.000 0.245 278 D C 1.593 177.893 176.300 0.000 0.000 1.106 278 D CA 0.444 54.444 54.000 0.000 0.000 0.905 278 D CB 1.038 41.838 40.800 -0.000 0.000 1.202 278 D HN 2.188 nan 8.370 nan 0.000 0.426 279 L N -1.734 119.490 121.223 0.000 0.000 4.429 279 L HA 0.226 4.566 4.340 0.000 0.000 0.422 279 L C 2.085 178.955 176.870 0.000 0.000 1.149 279 L CA 2.263 57.104 54.840 0.000 0.000 0.972 279 L CB -3.071 38.988 42.059 0.000 0.000 2.059 279 L HN 2.817 nan 8.230 nan 0.000 0.870 280 K N -2.661 117.739 120.400 0.000 0.000 3.257 280 K HA 0.373 4.693 4.320 0.000 0.000 0.270 280 K C 1.565 178.165 176.600 0.000 0.000 0.984 280 K CA 2.563 58.851 56.287 0.000 0.000 0.739 280 K CB -2.302 30.198 32.500 0.001 0.000 1.351 280 K HN 3.187 nan 8.250 nan 0.000 0.463 281 G N -2.444 106.356 108.800 -0.000 0.000 4.371 281 G HA2 0.541 4.501 3.960 0.000 0.000 0.160 281 G HA3 0.541 4.501 3.960 0.000 0.000 0.160 281 G C 0.766 175.665 174.900 -0.001 0.000 1.271 281 G CA 0.835 45.935 45.100 -0.001 0.000 0.982 281 G HN 1.992 nan 8.290 nan 0.000 0.318 282 Q N 0.477 120.277 119.800 -0.001 0.000 2.269 282 Q HA 0.631 4.971 4.340 0.000 0.000 0.300 282 Q C 0.233 176.232 176.000 -0.001 0.000 1.070 282 Q CA 0.684 56.487 55.803 -0.001 0.000 0.957 282 Q CB 0.080 28.817 28.738 -0.001 0.000 1.131 282 Q HN 2.001 nan 8.270 nan 0.000 0.377 283 A N 2.511 125.331 122.820 -0.001 0.000 2.260 283 A HA 0.819 5.139 4.320 0.000 0.000 0.308 283 A C 0.523 178.107 177.584 -0.000 0.000 1.254 283 A CA 0.405 52.442 52.037 -0.001 0.000 0.874 283 A CB 0.378 19.377 19.000 -0.001 0.000 1.153 283 A HN 1.650 nan 8.150 nan 0.000 0.527 284 T N 0.477 115.031 114.554 -0.000 0.000 2.886 284 T HA 0.800 5.150 4.350 0.000 0.000 0.292 284 T C -0.243 174.457 174.700 -0.000 0.000 1.012 284 T CA -0.026 62.074 62.100 -0.000 0.000 0.982 284 T CB 1.245 70.113 68.868 -0.000 0.000 1.018 284 T HN 1.820 nan 8.240 nan 0.000 0.451 285 A N 0.762 123.582 122.820 0.000 0.000 2.435 285 A HA 1.046 5.366 4.320 0.000 0.000 0.296 285 A C -0.548 177.036 177.584 0.000 0.000 1.147 285 A CA -0.236 51.801 52.037 0.000 0.000 0.775 285 A CB 0.816 19.816 19.000 0.000 0.000 1.340 285 A HN 2.231 nan 8.150 nan 0.000 0.427 286 L N 0.167 121.391 121.223 0.000 0.000 2.372 286 L HA 0.897 5.237 4.340 0.000 0.000 0.273 286 L C -0.193 176.677 176.870 0.000 0.000 0.989 286 L CA -0.270 54.570 54.840 0.000 0.000 0.841 286 L CB 0.166 42.225 42.059 0.000 0.000 1.225 286 L HN 1.932 nan 8.230 nan 0.000 0.414 287 V N 1.714 121.628 119.914 0.000 0.000 3.046 287 V HA 0.977 5.097 4.120 0.000 0.000 0.316 287 V C 0.328 176.422 176.094 0.000 0.000 1.104 287 V CA -0.532 61.769 62.300 0.000 0.000 1.006 287 V CB 1.922 33.746 31.823 0.000 0.000 1.058 287 V HN 2.118 nan 8.190 nan 0.000 0.440 288 V N 2.091 122.005 119.914 0.000 0.000 2.347 288 V HA 0.724 4.844 4.120 0.000 0.000 0.280 288 V C 0.359 176.453 176.094 0.000 0.000 1.021 288 V CA -0.231 62.070 62.300 0.000 0.000 0.847 288 V CB 0.425 32.248 31.823 0.000 0.000 0.990 288 V HN 1.570 nan 8.190 nan 0.000 0.444 289 N N 3.038 121.738 118.700 0.000 0.000 2.294 289 N HA 0.521 5.261 4.740 0.000 0.000 0.248 289 N C 1.595 177.105 175.510 0.000 0.000 1.300 289 N CA 0.483 53.533 53.050 0.000 0.000 0.925 289 N CB 0.611 39.098 38.487 0.000 0.000 1.188 289 N HN 1.850 nan 8.380 nan 0.000 0.512 290 A N -1.443 121.377 122.820 0.000 0.000 2.019 290 A HA 0.154 4.474 4.320 0.000 0.000 0.219 290 A C 2.335 179.919 177.584 0.000 0.000 1.164 290 A CA 2.420 54.457 52.037 0.000 0.000 0.644 290 A CB -1.119 17.881 19.000 0.000 0.000 0.805 290 A HN 1.329 nan 8.150 nan 0.000 0.449 291 Q N -1.139 118.661 119.800 0.000 0.000 2.344 291 Q HA 0.332 4.672 4.340 0.000 0.000 0.212 291 Q C 0.889 176.889 176.000 0.000 0.000 0.943 291 Q CA 1.642 57.445 55.803 0.000 0.000 0.955 291 Q CB -2.240 26.498 28.738 0.000 0.000 1.000 291 Q HN 1.933 nan 8.270 nan 0.000 0.488 292 N N -2.439 116.261 118.700 0.000 0.000 2.678 292 N HA -0.123 4.617 4.740 0.000 0.000 0.250 292 N C 0.487 175.997 175.510 0.000 0.000 1.136 292 N CA 2.160 55.210 53.050 0.000 0.000 0.757 292 N CB -2.505 35.982 38.487 0.000 0.000 1.135 292 N HN 1.611 nan 8.380 nan 0.000 0.565 293 K N -0.629 119.771 120.400 0.000 0.000 2.156 293 K HA 1.019 5.339 4.320 0.000 0.000 0.254 293 K C 0.456 177.056 176.600 0.000 0.000 0.950 293 K CA 0.128 56.415 56.287 0.000 0.000 0.849 293 K CB 0.988 33.488 32.500 0.000 0.000 1.100 293 K HN 1.865 nan 8.250 nan 0.000 0.434 294 V N 0.725 120.639 119.914 0.000 0.000 2.530 294 V HA 0.696 4.816 4.120 0.000 0.000 0.282 294 V C 0.446 176.540 176.094 0.000 0.000 1.048 294 V CA 0.241 62.541 62.300 0.000 0.000 0.997 294 V CB 0.282 32.105 31.823 0.000 0.000 0.987 294 V HN 1.205 nan 8.190 nan 0.000 0.477 295 E N 2.598 122.798 120.200 0.000 0.000 2.316 295 E HA 0.971 5.321 4.350 0.000 0.000 0.258 295 E C -0.545 176.055 176.600 0.000 0.000 0.952 295 E CA -0.160 56.240 56.400 0.000 0.000 0.818 295 E CB 1.718 31.418 29.700 0.000 0.000 1.260 295 E HN 2.510 nan 8.360 nan 0.000 0.416 296 L N 0.159 121.383 121.223 0.000 0.000 2.401 296 L HA 0.943 5.283 4.340 0.000 0.000 0.263 296 L C 0.305 177.176 176.870 0.000 0.000 1.004 296 L CA -0.234 54.606 54.840 0.000 0.000 0.881 296 L CB 0.034 42.093 42.059 0.000 0.000 1.219 296 L HN 1.287 nan 8.230 nan 0.000 0.441 297 R N 2.185 122.685 120.500 0.000 0.000 2.514 297 R HA 0.967 5.307 4.340 0.000 0.000 0.301 297 R C -0.145 176.155 176.300 0.000 0.000 0.962 297 R CA 0.102 56.202 56.100 0.000 0.000 0.882 297 R CB 0.995 31.295 30.300 0.000 0.000 1.143 297 R HN 2.359 nan 8.270 nan 0.000 0.452 298 V N 1.289 121.203 119.914 -0.000 0.000 2.432 298 V HA 0.756 4.876 4.120 0.000 0.000 0.271 298 V C 0.864 176.958 176.094 -0.000 0.000 1.046 298 V CA -0.116 62.184 62.300 -0.000 0.000 0.945 298 V CB 0.599 32.422 31.823 -0.000 0.000 0.992 298 V HN 1.369 nan 8.190 nan 0.000 0.471 299 I N 3.575 124.145 120.570 -0.000 0.000 2.793 299 I HA 0.937 5.107 4.170 0.000 0.000 0.313 299 I C 0.603 176.720 176.117 -0.000 0.000 0.998 299 I CA -0.587 60.713 61.300 0.000 0.000 1.140 299 I CB 1.112 39.112 38.000 0.000 0.000 1.327 299 I HN 1.041 nan 8.210 nan 0.000 0.491 300 K N 3.205 123.605 120.400 0.000 0.000 2.961 300 K HA 0.842 5.162 4.320 0.000 0.000 0.187 300 K C -0.045 176.555 176.600 -0.000 0.000 1.110 300 K CA 0.157 56.444 56.287 -0.000 0.000 0.968 300 K CB 0.346 32.846 32.500 0.000 0.000 1.287 300 K HN 2.396 nan 8.250 nan 0.000 0.578 301 A N 0.334 123.153 122.820 -0.001 0.000 2.320 301 A HA 0.590 4.910 4.320 0.000 0.000 0.287 301 A C 0.964 178.547 177.584 -0.002 0.000 1.181 301 A CA 0.471 52.507 52.037 -0.001 0.000 0.831 301 A CB -0.105 18.895 19.000 -0.001 0.000 1.102 301 A HN 0.744 nan 8.150 nan 0.000 0.513 302 D N 1.617 122.015 120.400 -0.004 0.000 2.766 302 D HA 0.413 5.053 4.640 0.000 0.000 0.284 302 D C 1.332 177.628 176.300 -0.007 0.000 1.050 302 D CA 1.086 55.082 54.000 -0.006 0.000 0.945 302 D CB -0.314 40.481 40.800 -0.009 0.000 1.272 302 D HN 1.048 nan 8.370 nan 0.000 0.482 303 R N -0.876 119.620 120.500 -0.007 0.000 2.652 303 R HA 0.848 5.188 4.340 0.000 0.000 0.271 303 R C 0.216 176.514 176.300 -0.004 0.000 1.129 303 R CA 0.353 56.449 56.100 -0.007 0.000 1.200 303 R CB -0.386 29.910 30.300 -0.006 0.000 1.146 303 R HN 1.478 nan 8.270 nan 0.000 0.581 304 V N -0.666 119.246 119.914 -0.003 0.000 2.498 304 V HA 0.672 4.792 4.120 0.000 0.000 0.283 304 V C -0.062 176.031 176.094 -0.001 0.000 1.015 304 V CA -0.244 62.055 62.300 -0.002 0.000 0.867 304 V CB 1.118 32.940 31.823 -0.002 0.000 1.025 304 V HN 1.504 nan 8.190 nan 0.000 0.441 305 I N 3.762 124.332 120.570 -0.000 0.000 2.330 305 I HA 0.873 5.043 4.170 0.000 0.000 0.289 305 I C 1.301 177.419 176.117 0.001 0.000 1.001 305 I CA 0.407 61.708 61.300 0.001 0.000 1.193 305 I CB 0.461 38.462 38.000 0.002 0.000 1.345 305 I HN 2.443 nan 8.210 nan 0.000 0.461 306 G N 3.289 112.089 108.800 0.001 0.000 3.729 306 G HA2 -0.226 3.734 3.960 0.000 0.000 0.327 306 G HA3 -0.226 3.734 3.960 0.000 0.000 0.327 306 G C 0.683 175.583 174.900 0.001 0.000 1.293 306 G CA 1.571 46.672 45.100 0.001 0.000 1.011 306 G HN 2.208 nan 8.290 nan 0.000 0.673 307 D N -0.370 120.030 120.400 0.001 0.000 2.516 307 D HA 0.706 5.346 4.640 0.000 0.000 0.241 307 D C 0.882 177.182 176.300 0.000 0.000 1.246 307 D CA 1.635 55.635 54.000 0.000 0.000 0.808 307 D CB -0.166 40.635 40.800 0.001 0.000 1.147 307 D HN 1.322 nan 8.370 nan 0.000 0.527 308 K N -1.173 119.227 120.400 0.001 0.000 2.185 308 K HA 0.797 5.117 4.320 0.000 0.000 0.240 308 K C -0.365 176.235 176.600 0.000 0.000 0.983 308 K CA -0.107 56.180 56.287 0.001 0.000 0.873 308 K CB 0.399 32.900 32.500 0.001 0.000 1.118 308 K HN 1.185 nan 8.250 nan 0.000 0.441 309 W N -0.259 121.041 121.300 0.000 0.000 2.587 309 W HA 0.626 5.286 4.660 0.000 0.000 0.324 309 W C 0.035 176.554 176.519 0.000 0.000 1.040 309 W CA -0.793 56.552 57.345 -0.000 0.000 1.222 309 W CB -0.328 29.132 29.460 -0.000 0.000 1.381 309 W HN 1.327 nan 8.180 nan 0.000 0.483 310 L N 2.983 124.206 121.223 0.000 0.000 2.536 310 L HA 0.621 4.961 4.340 0.000 0.000 0.282 310 L C 0.446 177.317 176.870 0.001 0.000 1.147 310 L CA -0.088 54.752 54.840 0.001 0.000 0.936 310 L CB -0.593 41.467 42.059 0.001 0.000 1.279 310 L HN 1.851 nan 8.230 nan 0.000 0.461 311 V N 3.375 123.290 119.914 0.001 0.000 2.397 311 V HA 0.540 4.660 4.120 0.000 0.000 0.262 311 V C 1.401 177.496 176.094 0.002 0.000 1.047 311 V CA 0.620 62.921 62.300 0.001 0.000 1.003 311 V CB -0.282 31.542 31.823 0.001 0.000 1.037 311 V HN 1.137 nan 8.190 nan 0.000 0.480 312 T N 3.008 117.564 114.554 0.002 0.000 2.857 312 T HA 0.447 4.797 4.350 0.000 0.000 0.266 312 T C 0.847 175.549 174.700 0.004 0.000 1.048 312 T CA 2.072 64.174 62.100 0.004 0.000 1.139 312 T CB -0.021 68.850 68.868 0.004 0.000 0.874 312 T HN 1.748 nan 8.240 nan 0.000 0.455 313 E N -0.749 119.452 120.200 0.003 0.000 2.404 313 E HA 0.547 4.897 4.350 0.000 0.000 0.298 313 E C 0.212 176.813 176.600 0.001 0.000 0.908 313 E CA 0.020 56.421 56.400 0.002 0.000 0.808 313 E CB 0.477 30.179 29.700 0.003 0.000 1.380 313 E HN 1.000 nan 8.360 nan 0.000 0.392 314 G N -0.976 107.825 108.800 0.001 0.000 3.897 314 G HA2 0.523 4.483 3.960 0.000 0.000 0.207 314 G HA3 0.523 4.483 3.960 0.000 0.000 0.207 314 G C 0.277 175.178 174.900 0.001 0.000 0.872 314 G CA 0.726 45.827 45.100 0.001 0.000 0.872 314 G HN 1.920 nan 8.290 nan 0.000 0.442 315 L N 0.334 121.558 121.223 0.001 0.000 2.482 315 L HA 0.934 5.274 4.340 0.000 0.000 0.269 315 L C -0.037 176.834 176.870 0.001 0.000 0.967 315 L CA 0.308 55.149 54.840 0.001 0.000 0.851 315 L CB 0.168 42.227 42.059 0.001 0.000 1.242 315 L HN 0.983 nan 8.230 nan 0.000 0.404 316 N N 1.441 120.142 118.700 0.001 0.000 2.418 316 N HA 0.934 5.674 4.740 0.000 0.000 0.283 316 N C 0.684 176.195 175.510 0.001 0.000 1.267 316 N CA -0.152 52.899 53.050 0.002 0.000 0.975 316 N CB 0.912 39.400 38.487 0.001 0.000 1.167 316 N HN 2.352 nan 8.380 nan 0.000 0.581 317 A N -1.526 121.295 122.820 0.002 0.000 2.454 317 A HA 0.581 4.901 4.320 0.000 0.000 0.260 317 A C 1.617 179.201 177.584 0.001 0.000 1.106 317 A CA 0.854 52.891 52.037 0.002 0.000 0.780 317 A CB -0.837 18.163 19.000 0.002 0.000 1.044 317 A HN 2.405 nan 8.150 nan 0.000 0.498 318 G N 0.753 109.553 108.800 0.001 0.000 2.491 318 G HA2 0.132 4.092 3.960 0.000 0.000 0.203 318 G HA3 0.132 4.092 3.960 0.000 0.000 0.203 318 G C 0.520 175.421 174.900 0.001 0.000 1.052 318 G CA 0.559 45.660 45.100 0.001 0.000 0.675 318 G HN 1.643 nan 8.290 nan 0.000 0.504 319 D N 0.918 121.318 120.400 0.001 0.000 2.515 319 D HA 0.578 5.218 4.640 0.000 0.000 0.230 319 D C 0.406 176.707 176.300 0.001 0.000 1.181 319 D CA 1.842 55.843 54.000 0.001 0.000 0.875 319 D CB -0.132 40.669 40.800 0.001 0.000 1.213 319 D HN 1.704 nan 8.370 nan 0.000 0.478 320 K N -0.553 119.848 120.400 0.001 0.000 2.293 320 K HA 0.724 5.044 4.320 0.000 0.000 0.267 320 K C 0.059 176.660 176.600 0.001 0.000 1.010 320 K CA 0.128 56.415 56.287 0.001 0.000 0.875 320 K CB 0.533 33.033 32.500 0.001 0.000 1.106 320 K HN 1.771 nan 8.250 nan 0.000 0.450 321 I N 1.186 121.756 120.570 0.001 0.000 2.315 321 I HA 0.724 4.894 4.170 0.000 0.000 0.291 321 I C 0.792 176.909 176.117 0.001 0.000 1.006 321 I CA -0.916 60.384 61.300 0.001 0.000 1.265 321 I CB 0.129 38.130 38.000 0.001 0.000 1.387 321 I HN 1.092 nan 8.210 nan 0.000 0.475 322 I N 4.644 125.214 120.570 0.000 0.000 2.421 322 I HA 0.679 4.849 4.170 0.000 0.000 0.291 322 I C 1.058 177.176 176.117 0.000 0.000 1.089 322 I CA 0.456 61.756 61.300 0.000 0.000 1.354 322 I CB -0.401 37.599 38.000 0.000 0.000 1.413 322 I HN 1.197 nan 8.210 nan 0.000 0.513 323 T N 3.108 117.662 114.554 0.000 0.000 3.082 323 T HA 0.532 4.882 4.350 0.000 0.000 0.235 323 T C 1.246 175.947 174.700 0.000 0.000 0.991 323 T CA 0.981 63.081 62.100 0.000 0.000 1.220 323 T CB -0.188 68.681 68.868 0.000 0.000 0.909 323 T HN 1.400 nan 8.240 nan 0.000 0.424 324 E N 0.974 121.174 120.200 0.000 0.000 1.986 324 E HA 0.542 4.892 4.350 0.000 0.000 0.264 324 E C 0.649 177.249 176.600 0.000 0.000 1.023 324 E CA -0.341 56.059 56.400 0.000 0.000 0.834 324 E CB -0.471 29.230 29.700 0.000 0.000 1.111 324 E HN 1.209 nan 8.360 nan 0.000 0.417 325 G N -0.826 107.974 108.800 0.000 0.000 4.106 325 G HA2 0.232 4.192 3.960 0.000 0.000 0.220 325 G HA3 0.232 4.192 3.960 0.000 0.000 0.220 325 G C 1.251 176.151 174.900 0.000 0.000 0.853 325 G CA 0.477 45.577 45.100 0.000 0.000 0.920 325 G HN 1.465 nan 8.290 nan 0.000 0.715 326 L N -0.018 121.205 121.223 0.000 0.000 2.558 326 L HA 0.743 5.083 4.340 0.000 0.000 0.225 326 L C 2.518 179.388 176.870 0.000 0.000 1.128 326 L CA 2.365 57.206 54.840 0.000 0.000 0.868 326 L CB -1.660 40.399 42.059 0.000 0.000 1.006 326 L HN 0.709 nan 8.230 nan 0.000 0.454 327 Q N -0.973 118.827 119.800 0.000 0.000 2.364 327 Q HA 0.311 4.651 4.340 0.000 0.000 0.209 327 Q C 1.026 177.026 176.000 0.000 0.000 0.977 327 Q CA 2.111 57.914 55.803 0.000 0.000 0.885 327 Q CB -1.208 27.530 28.738 0.000 0.000 0.941 327 Q HN 2.129 nan 8.270 nan 0.000 0.464 328 F N -3.047 116.904 119.950 0.000 0.000 3.588 328 F HA 0.647 5.174 4.527 0.000 0.000 0.396 328 F C -0.385 175.415 175.800 0.000 0.000 1.213 328 F CA -0.650 57.350 58.000 0.000 0.000 1.387 328 F CB -0.029 38.971 39.000 0.000 0.000 2.059 328 F HN 0.782 nan 8.300 nan 0.000 0.754 329 V N -0.684 119.230 119.914 0.000 0.000 3.098 329 V HA 1.127 5.247 4.120 0.000 0.000 0.310 329 V C -0.574 175.520 176.094 0.000 0.000 1.515 329 V CA -0.322 61.978 62.300 0.000 0.000 1.020 329 V CB 1.025 32.848 31.823 0.000 0.000 1.053 329 V HN 2.585 nan 8.190 nan 0.000 0.476 330 Q N 0.464 120.264 119.800 0.000 0.000 2.617 330 Q HA 0.678 5.018 4.340 0.000 0.000 0.270 330 Q C -3.206 172.794 176.000 0.000 0.000 0.967 330 Q CA -0.569 55.234 55.803 0.000 0.000 0.887 330 Q CB 0.847 29.585 28.738 0.000 0.000 1.516 330 Q HN 1.349 nan 8.270 nan 0.000 0.395 331 P HA 0.521 nan 4.420 nan 0.000 0.276 331 P C 0.727 178.027 177.300 0.000 0.000 1.264 331 P CA 1.117 64.217 63.100 0.000 0.000 0.769 331 P CB 0.570 32.270 31.700 0.000 0.000 0.840 332 G N 0.596 109.396 108.800 0.000 0.000 2.198 332 G HA2 0.076 4.036 3.960 0.000 0.000 0.156 332 G HA3 0.076 4.036 3.960 0.000 0.000 0.156 332 G C -0.220 174.680 174.900 0.000 0.000 1.012 332 G CA -0.185 44.915 45.100 0.000 0.000 0.692 332 G HN 0.784 nan 8.290 nan 0.000 0.492 333 V N -1.027 118.887 119.914 0.000 0.000 3.019 333 V HA 1.031 5.151 4.120 0.000 0.000 0.317 333 V C 0.074 176.168 176.094 0.000 0.000 1.094 333 V CA 0.072 62.372 62.300 0.000 0.000 1.000 333 V CB 1.449 33.272 31.823 0.000 0.000 1.060 333 V HN 1.156 nan 8.190 nan 0.000 0.443 334 E N 0.540 120.740 120.200 0.000 0.000 2.250 334 E HA 1.002 5.352 4.350 0.000 0.000 0.265 334 E C -0.358 176.242 176.600 0.000 0.000 1.033 334 E CA 0.028 56.428 56.400 0.000 0.000 0.888 334 E CB 1.542 31.242 29.700 0.000 0.000 1.151 334 E HN 2.659 nan 8.360 nan 0.000 0.412 335 V N -2.304 117.610 119.914 0.000 0.000 3.187 335 V HA 0.937 5.057 4.120 0.000 0.000 0.303 335 V C -0.018 176.076 176.094 0.000 0.000 1.529 335 V CA -0.451 61.849 62.300 0.000 0.000 1.042 335 V CB 0.947 32.770 31.823 0.000 0.000 1.089 335 V HN 1.168 nan 8.190 nan 0.000 0.471 336 K N 0.309 120.709 120.400 0.000 0.000 2.123 336 K HA 0.932 5.252 4.320 0.000 0.000 0.259 336 K C 0.096 176.696 176.600 0.000 0.000 0.960 336 K CA -0.002 56.285 56.287 0.000 0.000 0.872 336 K CB 1.001 33.501 32.500 0.000 0.000 1.079 336 K HN 2.631 nan 8.250 nan 0.000 0.440 337 T N 0.476 115.031 114.554 0.000 0.000 2.832 337 T HA 0.592 4.942 4.350 0.000 0.000 0.313 337 T C -0.060 174.640 174.700 0.000 0.000 1.035 337 T CA 0.005 62.105 62.100 0.000 0.000 0.950 337 T CB -0.435 68.433 68.868 0.000 0.000 0.984 337 T HN 1.559 nan 8.240 nan 0.000 0.486 338 V N 4.313 124.228 119.914 0.000 0.000 2.326 338 V HA 0.683 4.803 4.120 0.000 0.000 0.281 338 V C -2.156 173.939 176.094 0.000 0.000 1.015 338 V CA -2.259 60.041 62.300 0.000 0.000 0.823 338 V CB 0.798 32.621 31.823 0.000 0.000 1.009 338 V HN 0.634 nan 8.190 nan 0.000 0.436 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.100 63.100 0.001 0.000 0.800 339 P CB 0.000 31.700 31.700 0.001 0.000 0.726