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_M 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 0.031 120.231 120.200 -0.000 0.000 2.367 14 E HA 0.882 5.232 4.350 0.000 0.000 0.273 14 E C -1.056 175.544 176.600 -0.000 0.000 0.903 14 E CA -0.192 56.208 56.400 -0.000 0.000 0.764 14 E CB 2.265 31.965 29.700 -0.000 0.000 1.252 14 E HN 1.000 nan 8.360 nan 0.000 0.446 15 V N -0.861 119.053 119.914 -0.000 0.000 3.167 15 V HA 0.933 5.053 4.120 0.000 0.000 0.310 15 V C 0.580 176.674 176.094 -0.000 0.000 1.207 15 V CA -0.419 61.881 62.300 -0.000 0.000 1.059 15 V CB 2.476 34.299 31.823 -0.000 0.000 1.079 15 V HN 1.201 nan 8.190 nan 0.000 0.446 16 G N 0.683 109.483 108.800 -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 -0.204 174.696 174.900 -0.000 0.000 1.200 16 G CA 0.550 45.650 45.100 -0.000 0.000 1.364 16 G HN 1.894 nan 8.290 nan 0.000 0.503 17 I N 0.078 120.648 120.570 -0.000 0.000 2.720 17 I HA 0.793 4.963 4.170 0.000 0.000 0.287 17 I C 0.464 176.580 176.117 -0.000 0.000 1.090 17 I CA -0.760 60.539 61.300 -0.000 0.000 1.384 17 I CB 0.665 38.664 38.000 -0.000 0.000 1.420 17 I HN 0.817 nan 8.210 nan 0.000 0.575 18 V N 3.353 123.267 119.914 -0.000 0.000 2.540 18 V HA 0.841 4.961 4.120 0.000 0.000 0.302 18 V C 0.627 176.721 176.094 -0.000 0.000 1.035 18 V CA -0.364 61.935 62.300 -0.000 0.000 0.873 18 V CB 1.156 32.979 31.823 -0.000 0.000 0.992 18 V HN 1.741 nan 8.190 nan 0.000 0.428 19 T N 3.393 117.947 114.554 -0.000 0.000 2.738 19 T HA 0.721 5.071 4.350 0.000 0.000 0.293 19 T C 0.093 174.793 174.700 -0.000 0.000 0.913 19 T CA 0.502 62.602 62.100 -0.000 0.000 1.103 19 T CB -0.406 68.462 68.868 -0.000 0.000 0.880 19 T HN 2.293 nan 8.240 nan 0.000 0.526 20 L N 1.837 123.059 121.223 -0.000 0.000 2.410 20 L HA 0.841 5.181 4.340 0.000 0.000 0.273 20 L C 0.424 177.294 176.870 -0.000 0.000 1.152 20 L CA -0.284 54.556 54.840 -0.000 0.000 0.855 20 L CB -0.819 41.240 42.059 -0.000 0.000 1.129 20 L HN 1.236 nan 8.230 nan 0.000 0.463 21 E N 2.554 122.754 120.200 -0.000 0.000 2.340 21 E HA 0.804 5.155 4.350 0.000 0.000 0.273 21 E C -0.004 176.596 176.600 0.000 0.000 0.891 21 E CA -0.516 55.884 56.400 0.000 0.000 0.757 21 E CB 1.520 31.220 29.700 0.000 0.000 1.231 21 E HN 2.527 nan 8.360 nan 0.000 0.439 22 A N 0.894 123.714 122.820 0.000 0.000 2.491 22 A HA 0.582 4.902 4.320 0.000 0.000 0.261 22 A C 0.586 178.170 177.584 0.001 0.000 1.101 22 A CA 0.846 52.884 52.037 0.001 0.000 0.772 22 A CB -0.690 18.311 19.000 0.000 0.000 1.043 22 A HN 1.486 nan 8.150 nan 0.000 0.501 23 Q N 1.500 121.301 119.800 0.001 0.000 2.297 23 Q HA 0.680 5.020 4.340 0.000 0.000 0.268 23 Q C 0.007 176.008 176.000 0.001 0.000 1.045 23 Q CA -0.449 55.355 55.803 0.001 0.000 0.861 23 Q CB 0.838 29.576 28.738 0.001 0.000 1.344 23 Q HN 0.824 nan 8.270 nan 0.000 0.452 24 T N 1.509 116.064 114.554 0.002 0.000 2.817 24 T HA 0.581 4.931 4.350 0.000 0.000 0.293 24 T C 0.201 174.902 174.700 0.003 0.000 0.964 24 T CA 0.288 62.390 62.100 0.002 0.000 1.085 24 T CB 0.205 69.074 68.868 0.002 0.000 0.921 24 T HN 1.415 nan 8.240 nan 0.000 0.502 25 V N -0.744 119.172 119.914 0.003 0.000 3.087 25 V HA 0.975 5.095 4.120 0.000 0.000 0.306 25 V C -0.284 175.813 176.094 0.006 0.000 1.187 25 V CA -1.146 61.157 62.300 0.004 0.000 0.999 25 V CB 1.485 33.310 31.823 0.004 0.000 1.049 25 V HN 0.961 nan 8.190 nan 0.000 0.431 26 T N 3.429 117.987 114.554 0.006 0.000 2.821 26 T HA 0.815 5.165 4.350 0.000 0.000 0.307 26 T C -0.559 174.147 174.700 0.010 0.000 1.034 26 T CA -0.403 61.703 62.100 0.009 0.000 0.953 26 T CB 0.173 69.046 68.868 0.009 0.000 0.968 26 T HN 0.774 nan 8.240 nan 0.000 0.462 27 L N 2.125 123.356 121.223 0.012 0.000 2.303 27 L HA 0.590 4.930 4.340 0.000 0.000 0.256 27 L C -0.329 176.554 176.870 0.020 0.000 1.034 27 L CA -1.597 53.252 54.840 0.014 0.000 0.832 27 L CB 2.148 44.214 42.059 0.011 0.000 1.403 27 L HN 0.517 nan 8.230 nan 0.000 0.419 28 N N -0.116 118.598 118.700 0.023 0.000 2.487 28 N HA 0.338 5.078 4.740 0.000 0.000 0.292 28 N C -0.845 174.688 175.510 0.039 0.000 1.108 28 N CA -0.348 52.723 53.050 0.035 0.000 0.956 28 N CB 1.876 40.386 38.487 0.040 0.000 1.176 28 N HN 0.493 nan 8.380 nan 0.000 0.484 29 T N 1.228 115.812 114.554 0.051 0.000 2.856 29 T HA 0.181 4.531 4.350 0.000 0.000 0.292 29 T C 0.139 174.886 174.700 0.079 0.000 0.980 29 T CA -0.300 61.835 62.100 0.059 0.000 1.091 29 T CB 0.759 69.663 68.868 0.061 0.000 0.936 29 T HN 0.259 nan 8.240 nan 0.000 0.503 30 E N 2.961 123.215 120.200 0.090 0.000 2.073 30 E HA 0.273 4.623 4.350 0.000 0.000 0.269 30 E C -0.628 176.077 176.600 0.175 0.000 0.917 30 E CA -0.381 56.107 56.400 0.146 0.000 0.757 30 E CB 0.948 30.727 29.700 0.131 0.000 1.111 30 E HN 0.473 nan 8.360 nan 0.000 0.410 31 L N 6.007 127.317 121.223 0.145 0.000 2.255 31 L HA 0.349 4.689 4.340 0.000 0.000 0.289 31 L C -1.989 174.896 176.870 0.024 0.000 1.046 31 L CA -2.033 52.857 54.840 0.085 0.000 0.816 31 L CB 0.332 42.429 42.059 0.063 0.000 1.197 31 L HN 0.207 nan 8.230 nan 0.000 0.427 32 P HA 0.341 nan 4.420 nan 0.000 0.274 32 P C -0.187 177.018 177.300 -0.158 0.000 1.231 32 P CA 0.069 62.972 63.100 -0.330 0.000 0.790 32 P CB 1.945 33.468 31.700 -0.295 0.000 0.951 33 G N 1.391 110.103 108.800 -0.148 0.000 2.451 33 G HA2 0.467 4.427 3.960 0.000 0.000 0.292 33 G HA3 0.467 4.427 3.960 0.000 0.000 0.292 33 G C -1.647 173.270 174.900 0.027 0.000 1.427 33 G CA -0.852 44.230 45.100 -0.030 0.000 0.792 33 G HN 0.431 nan 8.290 nan 0.000 0.498 34 R N -0.246 120.279 120.500 0.042 0.000 2.740 34 R HA 0.648 4.988 4.340 0.000 0.000 0.282 34 R C -0.247 176.051 176.300 -0.004 0.000 0.969 34 R CA -0.732 55.381 56.100 0.022 0.000 0.918 34 R CB 1.942 32.262 30.300 0.032 0.000 1.175 34 R HN 0.697 nan 8.270 nan 0.000 0.464 35 T N -0.036 114.493 114.554 -0.042 0.000 2.897 35 T HA 0.318 4.668 4.350 0.000 0.000 0.294 35 T C 0.024 174.714 174.700 -0.017 0.000 1.004 35 T CA -0.659 61.428 62.100 -0.022 0.000 1.106 35 T CB 0.708 69.537 68.868 -0.066 0.000 0.949 35 T HN 0.495 nan 8.240 nan 0.000 0.520 36 N N -0.159 118.557 118.700 0.026 0.000 2.416 36 N HA 0.517 5.257 4.740 0.000 0.000 0.276 36 N C -0.844 174.654 175.510 -0.021 0.000 1.261 36 N CA -1.032 52.023 53.050 0.009 0.000 0.790 36 N CB 2.233 40.745 38.487 0.041 0.000 1.554 36 N HN 0.868 nan 8.380 nan 0.000 0.481 37 A N 0.943 123.731 122.820 -0.053 0.000 2.511 37 A HA 0.048 4.368 4.320 0.000 0.000 0.242 37 A C 0.753 178.217 177.584 -0.200 0.000 1.069 37 A CA 0.030 52.023 52.037 -0.073 0.000 0.763 37 A CB -0.318 18.650 19.000 -0.054 0.000 1.001 37 A HN 0.844 nan 8.150 nan 0.000 0.498 38 F N 1.739 121.441 119.950 -0.413 0.000 2.146 38 F HA 0.013 4.540 4.527 0.000 0.000 0.298 38 F C 1.329 176.793 175.800 -0.560 0.000 1.096 38 F CA 1.476 59.015 58.000 -0.769 0.000 1.275 38 F CB 0.107 38.871 39.000 -0.393 0.000 1.008 38 F HN 0.618 nan 8.300 nan 0.000 0.480 39 R N 0.435 120.949 120.500 0.022 0.000 2.604 39 R HA 0.497 4.837 4.340 0.000 0.000 0.270 39 R C -1.869 174.399 176.300 -0.052 0.000 1.052 39 R CA -0.580 55.508 56.100 -0.020 0.000 0.902 39 R CB 1.870 32.123 30.300 -0.079 0.000 1.233 39 R HN 0.053 nan 8.270 nan 0.000 0.455 40 I N 2.311 122.856 120.570 -0.042 0.000 2.608 40 I HA 0.683 4.853 4.170 0.000 0.000 0.295 40 I C -0.625 175.470 176.117 -0.038 0.000 1.049 40 I CA -0.881 60.394 61.300 -0.042 0.000 1.063 40 I CB 2.203 40.183 38.000 -0.033 0.000 1.248 40 I HN 0.730 nan 8.210 nan 0.000 0.424 41 A N 4.693 127.487 122.820 -0.043 0.000 2.498 41 A HA 0.762 5.082 4.320 0.000 0.000 0.298 41 A C -1.188 176.374 177.584 -0.036 0.000 1.075 41 A CA -0.585 51.429 52.037 -0.039 0.000 0.714 41 A CB 1.859 20.830 19.000 -0.048 0.000 1.299 41 A HN 0.724 nan 8.150 nan 0.000 0.407 42 E N -0.025 120.158 120.200 -0.029 0.000 2.207 42 E HA 0.569 4.919 4.350 0.000 0.000 0.270 42 E C -1.232 175.356 176.600 -0.021 0.000 0.927 42 E CA -0.812 55.574 56.400 -0.023 0.000 0.799 42 E CB 2.271 31.959 29.700 -0.020 0.000 1.172 42 E HN 0.407 nan 8.360 nan 0.000 0.404 43 V N 2.913 122.822 119.914 -0.009 0.000 2.370 43 V HA 0.524 4.644 4.120 0.000 0.000 0.283 43 V C -0.147 175.936 176.094 -0.017 0.000 1.023 43 V CA -0.637 61.666 62.300 0.006 0.000 0.857 43 V CB 1.000 32.861 31.823 0.063 0.000 0.985 43 V HN 0.606 nan 8.190 nan 0.000 0.443 44 R N 4.612 125.086 120.500 -0.043 0.000 2.698 44 R HA 0.589 4.929 4.340 0.000 0.000 0.275 44 R C -2.872 173.355 176.300 -0.121 0.000 1.001 44 R CA -1.605 54.445 56.100 -0.083 0.000 0.896 44 R CB 2.843 33.096 30.300 -0.078 0.000 1.218 44 R HN 0.508 nan 8.270 nan 0.000 0.462 45 P HA 0.140 nan 4.420 nan 0.000 0.277 45 P C -0.932 176.230 177.300 -0.229 0.000 1.240 45 P CA -0.310 62.687 63.100 -0.171 0.000 0.798 45 P CB 1.137 32.752 31.700 -0.141 0.000 0.979 46 Q N 0.081 119.671 119.800 -0.350 0.000 2.112 46 Q HA 0.297 4.637 4.340 0.000 0.000 0.222 46 Q C -0.027 175.767 176.000 -0.343 0.000 0.798 46 Q CA -0.243 55.289 55.803 -0.453 0.000 1.060 46 Q CB 1.043 29.235 28.738 -0.910 0.000 1.184 46 Q HN 0.404 nan 8.270 nan 0.000 0.475 47 V N -3.170 116.619 119.914 -0.208 0.000 3.178 47 V HA 0.560 4.680 4.120 0.000 0.000 0.302 47 V C -1.171 174.939 176.094 0.027 0.000 1.262 47 V CA -1.316 60.932 62.300 -0.086 0.000 1.030 47 V CB 2.031 33.719 31.823 -0.226 0.000 1.074 47 V HN -0.009 nan 8.190 nan 0.000 0.438 48 N N 0.991 119.781 118.700 0.150 0.000 2.515 48 N HA 0.865 5.605 4.740 0.000 0.000 0.279 48 N C 0.220 175.844 175.510 0.191 0.000 1.164 48 N CA 0.760 53.880 53.050 0.117 0.000 0.982 48 N CB 1.740 40.273 38.487 0.077 0.000 1.170 48 N HN 1.489 nan 8.380 nan 0.000 0.474 49 G N -0.162 108.696 108.800 0.097 0.000 2.317 49 G HA2 0.218 4.178 3.960 0.000 0.000 0.293 49 G HA3 0.218 4.178 3.960 0.000 0.000 0.293 49 G C -1.792 173.136 174.900 0.047 0.000 1.287 49 G CA -0.632 44.525 45.100 0.096 0.000 0.850 49 G HN 0.309 nan 8.290 nan 0.000 0.515 50 I N 1.132 121.731 120.570 0.047 0.000 2.412 50 I HA 0.394 4.564 4.170 0.000 0.000 0.296 50 I C 0.287 176.431 176.117 0.044 0.000 0.987 50 I CA -1.064 60.254 61.300 0.030 0.000 1.180 50 I CB 1.528 39.541 38.000 0.020 0.000 1.340 50 I HN 0.302 nan 8.210 nan 0.000 0.455 51 I N 6.720 127.309 120.570 0.032 0.000 2.505 51 I HA 0.025 4.195 4.170 0.000 0.000 0.287 51 I C 1.277 177.437 176.117 0.071 0.000 1.104 51 I CA 0.349 61.685 61.300 0.059 0.000 1.387 51 I CB 0.639 38.675 38.000 0.059 0.000 1.404 51 I HN 0.524 nan 8.210 nan 0.000 0.528 52 L N 6.018 127.292 121.223 0.084 0.000 2.116 52 L HA 0.060 4.400 4.340 0.000 0.000 0.200 52 L C 0.890 177.800 176.870 0.067 0.000 1.084 52 L CA 1.012 55.891 54.840 0.066 0.000 0.766 52 L CB 0.043 42.140 42.059 0.063 0.000 0.930 52 L HN 0.540 nan 8.230 nan 0.000 0.453 53 K N -0.298 120.155 120.400 0.088 0.000 2.385 53 K HA 0.365 4.685 4.320 0.000 0.000 0.248 53 K C -0.629 176.030 176.600 0.098 0.000 0.955 53 K CA -0.675 55.651 56.287 0.064 0.000 0.816 53 K CB 2.559 35.080 32.500 0.035 0.000 1.250 53 K HN -0.124 nan 8.250 nan 0.000 0.434 54 R N 3.254 123.754 120.500 0.001 0.000 2.505 54 R HA 0.147 4.487 4.340 0.000 0.000 0.284 54 R C -0.661 175.476 176.300 -0.271 0.000 1.324 54 R CA -0.533 55.470 56.100 -0.162 0.000 1.432 54 R CB -0.064 30.108 30.300 -0.213 0.000 1.107 54 R HN 0.409 nan 8.270 nan 0.000 0.587 55 L N 4.021 125.167 121.223 -0.129 0.000 2.697 55 L HA 0.298 4.638 4.340 0.000 0.000 0.239 55 L C -0.439 176.445 176.870 0.024 0.000 1.430 55 L CA 0.029 54.830 54.840 -0.064 0.000 1.193 55 L CB -1.497 40.557 42.059 -0.007 0.000 1.516 55 L HN 0.327 nan 8.230 nan 0.000 0.439 56 F N -2.264 117.585 119.950 -0.168 0.000 2.665 56 F HA 0.577 5.104 4.527 0.000 0.000 0.308 56 F C -0.453 175.284 175.800 -0.106 0.000 1.112 56 F CA -1.564 56.353 58.000 -0.138 0.000 0.972 56 F CB 1.321 40.216 39.000 -0.174 0.000 1.295 56 F HN -0.070 nan 8.300 nan 0.000 0.440 57 K N 2.970 123.429 120.400 0.099 0.000 2.312 57 K HA 0.191 4.511 4.320 0.000 0.000 0.287 57 K C -0.387 176.289 176.600 0.126 0.000 1.062 57 K CA -0.258 56.032 56.287 0.005 0.000 0.934 57 K CB 0.636 33.149 32.500 0.022 0.000 1.027 57 K HN 0.823 nan 8.250 nan 0.000 0.478 58 E N 2.336 122.537 120.200 0.002 0.000 2.558 58 E HA -0.044 4.306 4.350 0.000 0.000 0.255 58 E C 0.718 177.380 176.600 0.104 0.000 0.968 58 E CA 0.919 57.393 56.400 0.124 0.000 0.939 58 E CB 0.304 30.023 29.700 0.030 0.000 0.921 58 E HN 0.983 nan 8.360 nan 0.000 0.477 59 G N 2.677 111.551 108.800 0.124 0.000 2.175 59 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 59 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 59 G C 0.449 175.382 174.900 0.054 0.000 0.982 59 G CA 0.348 45.487 45.100 0.065 0.000 0.641 59 G HN 0.657 nan 8.290 nan 0.000 0.527 60 S N -0.575 115.173 115.700 0.080 0.000 2.607 60 S HA 0.671 5.141 4.470 0.000 0.000 0.272 60 S C -0.463 174.147 174.600 0.017 0.000 1.166 60 S CA -0.333 57.898 58.200 0.051 0.000 1.021 60 S CB 1.691 64.935 63.200 0.072 0.000 1.113 60 S HN 0.114 nan 8.310 nan 0.000 0.531 61 D N 0.931 121.333 120.400 0.003 0.000 2.308 61 D HA 0.524 5.164 4.640 0.000 0.000 0.242 61 D C -0.454 175.825 176.300 -0.034 0.000 1.059 61 D CA -0.285 53.702 54.000 -0.021 0.000 0.830 61 D CB 1.842 42.633 40.800 -0.015 0.000 1.161 61 D HN 0.567 nan 8.370 nan 0.000 0.494 62 V N -0.452 119.422 119.914 -0.066 0.000 2.815 62 V HA 0.610 4.730 4.120 0.000 0.000 0.314 62 V C -0.172 175.878 176.094 -0.075 0.000 1.064 62 V CA -0.928 61.324 62.300 -0.080 0.000 0.952 62 V CB 2.251 33.988 31.823 -0.143 0.000 1.020 62 V HN 0.222 nan 8.190 nan 0.000 0.439 63 K N 2.081 122.443 120.400 -0.064 0.000 2.138 63 K HA 0.757 5.077 4.320 0.000 0.000 0.263 63 K C 0.082 176.644 176.600 -0.064 0.000 0.965 63 K CA -0.301 55.950 56.287 -0.059 0.000 0.868 63 K CB 1.925 34.398 32.500 -0.045 0.000 1.083 63 K HN 1.097 nan 8.250 nan 0.000 0.443 64 A N 1.309 124.089 122.820 -0.066 0.000 2.546 64 A HA 0.355 4.675 4.320 0.000 0.000 0.243 64 A C 1.196 178.752 177.584 -0.047 0.000 1.063 64 A CA 1.118 53.119 52.037 -0.060 0.000 0.757 64 A CB -0.718 18.245 19.000 -0.062 0.000 0.991 64 A HN 0.972 nan 8.150 nan 0.000 0.503 65 G N 0.709 109.484 108.800 -0.041 0.000 2.194 65 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 65 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 65 G C 0.365 175.248 174.900 -0.029 0.000 0.987 65 G CA 0.392 45.473 45.100 -0.032 0.000 0.635 65 G HN 1.082 nan 8.290 nan 0.000 0.520 66 Q N 0.800 120.578 119.800 -0.036 0.000 2.304 66 Q HA 0.405 4.745 4.340 0.000 0.000 0.260 66 Q C 0.593 176.580 176.000 -0.022 0.000 0.965 66 Q CA -0.271 55.513 55.803 -0.032 0.000 0.898 66 Q CB 0.455 29.166 28.738 -0.045 0.000 1.196 66 Q HN 0.531 nan 8.270 nan 0.000 0.402 67 Q N 3.903 123.701 119.800 -0.004 0.000 2.274 67 Q HA 0.003 4.343 4.340 0.000 0.000 0.280 67 Q C -0.158 175.853 176.000 0.017 0.000 1.047 67 Q CA 0.208 56.023 55.803 0.020 0.000 0.907 67 Q CB 0.575 29.329 28.738 0.028 0.000 1.171 67 Q HN 0.825 nan 8.270 nan 0.000 0.381 68 L N 3.556 124.798 121.223 0.031 0.000 2.425 68 L HA 0.230 4.570 4.340 0.000 0.000 0.215 68 L C -0.198 176.606 176.870 -0.111 0.000 1.065 68 L CA 0.113 54.931 54.840 -0.038 0.000 0.842 68 L CB 0.281 42.244 42.059 -0.159 0.000 1.033 68 L HN 0.663 nan 8.230 nan 0.000 0.474 69 Y N -0.923 119.461 120.300 0.139 0.000 2.638 69 Y HA 0.521 5.071 4.550 0.000 0.000 0.339 69 Y C -0.514 175.431 175.900 0.075 0.000 1.084 69 Y CA -1.046 57.125 58.100 0.118 0.000 1.068 69 Y CB 1.641 40.167 38.460 0.110 0.000 1.294 69 Y HN -0.212 nan 8.280 nan 0.000 0.480 70 Q N 1.668 121.624 119.800 0.260 0.000 2.295 70 Q HA 0.513 4.853 4.340 0.000 0.000 0.259 70 Q C -1.984 174.100 176.000 0.139 0.000 0.966 70 Q CA -0.104 55.792 55.803 0.154 0.000 0.763 70 Q CB 1.058 29.860 28.738 0.106 0.000 1.283 70 Q HN 0.643 nan 8.270 nan 0.000 0.445 71 I N 2.588 123.231 120.570 0.122 0.000 2.428 71 I HA 0.169 4.339 4.170 0.000 0.000 0.289 71 I C 0.235 176.437 176.117 0.141 0.000 1.019 71 I CA -0.680 60.692 61.300 0.121 0.000 1.351 71 I CB 1.004 39.075 38.000 0.120 0.000 1.412 71 I HN 0.685 nan 8.210 nan 0.000 0.513 72 D N 9.159 129.632 120.400 0.122 0.000 2.479 72 D HA -0.030 4.610 4.640 0.000 0.000 0.257 72 D C -1.493 174.906 176.300 0.165 0.000 1.230 72 D CA -1.138 52.926 54.000 0.106 0.000 0.912 72 D CB 0.901 41.737 40.800 0.061 0.000 1.130 72 D HN 0.292 nan 8.370 nan 0.000 0.515 73 P HA 0.098 nan 4.420 nan 0.000 0.255 73 P C 0.883 178.268 177.300 0.143 0.000 1.248 73 P CA -0.012 63.223 63.100 0.226 0.000 0.807 73 P CB 0.405 32.198 31.700 0.155 0.000 1.150 74 A N 1.216 124.074 122.820 0.062 0.000 1.873 74 A HA -0.184 4.136 4.320 0.000 0.000 0.218 74 A C 2.188 179.774 177.584 0.004 0.000 1.193 74 A CA 2.750 54.803 52.037 0.027 0.000 0.629 74 A CB -1.802 17.200 19.000 0.003 0.000 0.826 74 A HN 0.268 nan 8.150 nan 0.000 0.447 75 T N -1.773 112.734 114.554 -0.078 0.000 2.896 75 T HA -0.045 4.305 4.350 0.000 0.000 0.263 75 T C 1.769 176.426 174.700 -0.073 0.000 1.050 75 T CA 1.346 63.373 62.100 -0.122 0.000 1.140 75 T CB -0.438 68.285 68.868 -0.242 0.000 0.877 75 T HN 0.456 nan 8.240 nan 0.000 0.457 76 Y N 1.927 122.253 120.300 0.043 0.000 2.128 76 Y HA -0.095 4.455 4.550 0.000 0.000 0.284 76 Y C 2.696 178.646 175.900 0.083 0.000 1.154 76 Y CA 1.115 59.247 58.100 0.054 0.000 1.149 76 Y CB -0.696 37.786 38.460 0.036 0.000 0.976 76 Y HN 0.206 nan 8.280 nan 0.000 0.505 77 E N 0.389 120.728 120.200 0.230 0.000 2.153 77 E HA -0.171 4.179 4.350 0.000 0.000 0.194 77 E C 2.138 178.846 176.600 0.180 0.000 0.988 77 E CA 1.337 57.854 56.400 0.194 0.000 0.811 77 E CB -0.380 29.400 29.700 0.133 0.000 0.746 77 E HN 0.331 nan 8.360 nan 0.000 0.466 78 A N 0.717 123.607 122.820 0.116 0.000 1.872 78 A HA -0.127 4.193 4.320 0.000 0.000 0.214 78 A C 1.916 179.548 177.584 0.079 0.000 1.187 78 A CA 1.564 53.645 52.037 0.073 0.000 0.614 78 A CB -0.594 18.423 19.000 0.029 0.000 0.826 78 A HN 0.269 nan 8.150 nan 0.000 0.442 79 D N -1.412 119.047 120.400 0.099 0.000 2.144 79 D HA -0.165 4.475 4.640 0.000 0.000 0.199 79 D C 1.650 178.034 176.300 0.140 0.000 0.984 79 D CA 1.525 55.585 54.000 0.101 0.000 0.834 79 D CB -0.438 40.432 40.800 0.117 0.000 0.955 79 D HN 0.573 nan 8.370 nan 0.000 0.465 80 Y N 1.875 122.210 120.300 0.059 0.000 2.145 80 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 80 Y C 2.233 178.149 175.900 0.027 0.000 1.145 80 Y CA 1.526 59.653 58.100 0.044 0.000 1.148 80 Y CB -0.234 38.256 38.460 0.050 0.000 0.981 80 Y HN -0.146 nan 8.280 nan 0.000 0.507 81 Q N -0.338 119.424 119.800 -0.062 0.000 2.124 81 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 81 Q C 2.614 178.530 176.000 -0.140 0.000 0.977 81 Q CA 1.516 57.217 55.803 -0.170 0.000 0.850 81 Q CB -0.894 27.823 28.738 -0.035 0.000 0.901 81 Q HN 0.494 nan 8.270 nan 0.000 0.429 82 S N 0.504 116.166 115.700 -0.063 0.000 2.348 82 S HA -0.162 4.308 4.470 0.000 0.000 0.221 82 S C 1.993 176.552 174.600 -0.068 0.000 1.033 82 S CA 1.422 59.594 58.200 -0.046 0.000 1.010 82 S CB -0.206 62.987 63.200 -0.011 0.000 0.891 82 S HN 0.423 nan 8.310 nan 0.000 0.442 83 A N 1.140 123.920 122.820 -0.066 0.000 1.869 83 A HA -0.247 4.073 4.320 0.000 0.000 0.218 83 A C 2.154 179.668 177.584 -0.117 0.000 1.203 83 A CA 2.140 54.137 52.037 -0.066 0.000 0.638 83 A CB -1.223 17.763 19.000 -0.022 0.000 0.831 83 A HN 0.750 nan 8.150 nan 0.000 0.450 84 Q N -0.880 118.782 119.800 -0.229 0.000 2.197 84 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 84 Q C 2.412 178.336 176.000 -0.128 0.000 0.984 84 Q CA 1.375 57.044 55.803 -0.224 0.000 0.869 84 Q CB -0.444 28.065 28.738 -0.381 0.000 0.906 84 Q HN 0.730 nan 8.270 nan 0.000 0.426 85 A N 1.487 124.241 122.820 -0.111 0.000 1.858 85 A HA -0.284 4.036 4.320 0.000 0.000 0.216 85 A C 1.831 179.387 177.584 -0.047 0.000 1.190 85 A CA 1.837 53.833 52.037 -0.068 0.000 0.617 85 A CB -0.898 18.069 19.000 -0.056 0.000 0.827 85 A HN 0.451 nan 8.150 nan 0.000 0.443 86 N N -0.182 118.490 118.700 -0.046 0.000 2.018 86 N HA -0.200 4.540 4.740 0.000 0.000 0.196 86 N C 1.618 177.117 175.510 -0.019 0.000 1.043 86 N CA 1.992 55.024 53.050 -0.031 0.000 0.856 86 N CB -0.425 38.043 38.487 -0.032 0.000 1.042 86 N HN 0.323 nan 8.380 nan 0.000 0.423 87 L N 0.740 121.947 121.223 -0.027 0.000 1.971 87 L HA -0.091 4.249 4.340 0.000 0.000 0.215 87 L C 2.230 179.125 176.870 0.042 0.000 1.072 87 L CA 2.439 57.280 54.840 0.001 0.000 0.758 87 L CB -1.537 40.507 42.059 -0.026 0.000 0.889 87 L HN 0.298 nan 8.230 nan 0.000 0.433 88 A N -1.242 121.584 122.820 0.010 0.000 1.971 88 A HA -0.324 3.996 4.320 0.000 0.000 0.222 88 A C 2.512 180.105 177.584 0.014 0.000 1.182 88 A CA 2.569 54.615 52.037 0.014 0.000 0.649 88 A CB -1.333 17.660 19.000 -0.012 0.000 0.818 88 A HN 0.688 nan 8.150 nan 0.000 0.458 89 S N -0.791 114.911 115.700 0.003 0.000 2.343 89 S HA -0.180 4.290 4.470 0.000 0.000 0.212 89 S C 2.342 176.940 174.600 -0.004 0.000 1.033 89 S CA 2.819 61.015 58.200 -0.008 0.000 1.004 89 S CB -1.127 62.063 63.200 -0.016 0.000 0.977 89 S HN 0.893 nan 8.310 nan 0.000 0.427 90 T N 0.307 114.870 114.554 0.015 0.000 2.653 90 T HA -0.305 4.045 4.350 0.000 0.000 0.268 90 T C 2.012 176.753 174.700 0.068 0.000 1.035 90 T CA 2.077 64.196 62.100 0.031 0.000 1.154 90 T CB -1.156 67.754 68.868 0.069 0.000 0.862 90 T HN 0.651 nan 8.240 nan 0.000 0.441 91 Q N 0.853 120.754 119.800 0.169 0.000 2.045 91 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 91 Q C 2.542 178.479 176.000 -0.107 0.000 0.991 91 Q CA 2.097 57.937 55.803 0.061 0.000 0.851 91 Q CB -0.283 28.558 28.738 0.170 0.000 0.911 91 Q HN 0.635 nan 8.270 nan 0.000 0.418 92 E N 0.368 120.540 120.200 -0.047 0.000 2.033 92 E HA -0.306 4.044 4.350 0.000 0.000 0.199 92 E C 1.975 178.526 176.600 -0.080 0.000 1.011 92 E CA 2.038 58.405 56.400 -0.056 0.000 0.815 92 E CB -0.332 29.348 29.700 -0.032 0.000 0.755 92 E HN 0.452 nan 8.360 nan 0.000 0.451 93 Q N 0.654 120.391 119.800 -0.105 0.000 2.118 93 Q HA -0.226 4.114 4.340 0.000 0.000 0.211 93 Q C 1.917 177.772 176.000 -0.242 0.000 0.998 93 Q CA 2.972 58.652 55.803 -0.205 0.000 0.872 93 Q CB -0.747 27.850 28.738 -0.234 0.000 0.925 93 Q HN 0.313 nan 8.270 nan 0.000 0.414 94 A N 0.019 122.737 122.820 -0.172 0.000 1.832 94 A HA -0.253 4.067 4.320 0.000 0.000 0.214 94 A C 2.055 179.660 177.584 0.035 0.000 1.200 94 A CA 1.731 53.711 52.037 -0.096 0.000 0.610 94 A CB -0.912 17.964 19.000 -0.206 0.000 0.842 94 A HN 0.610 nan 8.150 nan 0.000 0.444 95 Q N -0.989 118.769 119.800 -0.070 0.000 2.242 95 Q HA -0.284 4.056 4.340 0.000 0.000 0.211 95 Q C 2.315 178.340 176.000 0.042 0.000 0.992 95 Q CA 2.089 57.877 55.803 -0.025 0.000 0.889 95 Q CB -0.244 28.450 28.738 -0.073 0.000 0.913 95 Q HN 0.674 nan 8.270 nan 0.000 0.422 96 R N -0.550 119.986 120.500 0.059 0.000 2.057 96 R HA -0.145 4.195 4.340 0.000 0.000 0.229 96 R C 1.851 178.290 176.300 0.232 0.000 1.136 96 R CA 1.154 57.322 56.100 0.113 0.000 0.952 96 R CB -0.163 30.202 30.300 0.107 0.000 0.848 96 R HN 0.223 nan 8.270 nan 0.000 0.430 97 Y N 1.409 121.757 120.300 0.079 0.000 2.298 97 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 97 Y C 2.157 178.108 175.900 0.086 0.000 1.164 97 Y CA 1.148 59.330 58.100 0.138 0.000 1.229 97 Y CB -0.344 38.265 38.460 0.248 0.000 0.977 97 Y HN 0.118 nan 8.280 nan 0.000 0.538 98 K N -0.002 120.516 120.400 0.197 0.000 2.283 98 K HA -0.090 4.230 4.320 0.000 0.000 0.202 98 K C 1.491 177.963 176.600 -0.214 0.000 1.048 98 K CA 0.788 56.920 56.287 -0.259 0.000 0.948 98 K CB -0.145 32.310 32.500 -0.074 0.000 0.742 98 K HN 0.324 nan 8.250 nan 0.000 0.458 99 L N 0.382 121.563 121.223 -0.069 0.000 2.554 99 L HA 0.041 4.381 4.340 0.000 0.000 0.225 99 L C 1.811 178.641 176.870 -0.067 0.000 1.104 99 L CA 0.026 54.826 54.840 -0.067 0.000 0.866 99 L CB 0.023 42.066 42.059 -0.027 0.000 1.047 99 L HN 0.137 nan 8.230 nan 0.000 0.468 100 L N -0.245 120.941 121.223 -0.062 0.000 2.162 100 L HA -0.066 4.274 4.340 0.000 0.000 0.205 100 L C 2.573 179.373 176.870 -0.117 0.000 1.086 100 L CA 0.717 55.505 54.840 -0.086 0.000 0.778 100 L CB -0.357 41.629 42.059 -0.121 0.000 0.928 100 L HN 0.191 nan 8.230 nan 0.000 0.446 101 V N -2.334 117.491 119.914 -0.149 0.000 2.515 101 V HA -0.096 4.024 4.120 0.000 0.000 0.250 101 V C 2.672 178.692 176.094 -0.125 0.000 1.058 101 V CA 1.316 63.531 62.300 -0.141 0.000 1.064 101 V CB -1.358 30.354 31.823 -0.185 0.000 0.675 101 V HN 0.299 nan 8.190 nan 0.000 0.461 102 A N 0.244 122.980 122.820 -0.140 0.000 2.084 102 A HA -0.203 4.117 4.320 0.000 0.000 0.221 102 A C 1.583 179.123 177.584 -0.074 0.000 1.161 102 A CA 2.064 54.037 52.037 -0.106 0.000 0.653 102 A CB -0.525 18.414 19.000 -0.102 0.000 0.802 102 A HN 0.646 nan 8.150 nan 0.000 0.457 103 D N -0.962 119.395 120.400 -0.071 0.000 2.623 103 D HA 0.171 4.811 4.640 0.000 0.000 0.252 103 D C 0.055 176.323 176.300 -0.053 0.000 1.294 103 D CA -0.004 53.964 54.000 -0.053 0.000 0.824 103 D CB 0.422 41.195 40.800 -0.045 0.000 1.070 103 D HN 0.300 nan 8.370 nan 0.000 0.487 104 Q N -0.803 118.961 119.800 -0.060 0.000 2.264 104 Q HA -0.300 4.040 4.340 0.000 0.000 0.207 104 Q C 1.431 177.393 176.000 -0.063 0.000 0.702 104 Q CA 1.179 56.949 55.803 -0.055 0.000 1.411 104 Q CB -2.108 26.606 28.738 -0.040 0.000 1.717 104 Q HN 0.460 nan 8.270 nan 0.000 0.683 105 A N 0.113 122.890 122.820 -0.072 0.000 2.131 105 A HA 0.148 4.468 4.320 0.000 0.000 0.220 105 A C 1.113 178.628 177.584 -0.115 0.000 1.158 105 A CA 1.506 53.496 52.037 -0.079 0.000 0.665 105 A CB 0.292 19.248 19.000 -0.074 0.000 0.795 105 A HN 0.341 nan 8.150 nan 0.000 0.460 106 V N -0.371 119.462 119.914 -0.136 0.000 2.969 106 V HA 0.475 4.595 4.120 0.000 0.000 0.304 106 V C 0.025 176.051 176.094 -0.113 0.000 1.192 106 V CA -0.292 61.899 62.300 -0.181 0.000 0.962 106 V CB 2.144 33.739 31.823 -0.381 0.000 1.045 106 V HN 0.597 nan 8.190 nan 0.000 0.428 107 S N 4.869 120.522 115.700 -0.080 0.000 2.573 107 S HA 0.213 4.683 4.470 0.000 0.000 0.277 107 S C 0.888 175.497 174.600 0.016 0.000 1.346 107 S CA 0.175 58.359 58.200 -0.026 0.000 1.034 107 S CB 0.748 63.941 63.200 -0.012 0.000 0.879 107 S HN 0.835 nan 8.310 nan 0.000 0.528 108 K N 0.480 120.904 120.400 0.039 0.000 2.209 108 K HA -0.168 4.152 4.320 0.000 0.000 0.204 108 K C 2.287 178.958 176.600 0.117 0.000 1.048 108 K CA 1.384 57.729 56.287 0.097 0.000 0.940 108 K CB -0.224 32.319 32.500 0.072 0.000 0.729 108 K HN 0.686 nan 8.250 nan 0.000 0.451 109 Q N 1.633 121.474 119.800 0.069 0.000 2.020 109 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 109 Q C 1.844 177.891 176.000 0.078 0.000 0.982 109 Q CA 1.793 57.632 55.803 0.060 0.000 0.838 109 Q CB -0.122 28.640 28.738 0.039 0.000 0.899 109 Q HN 0.299 nan 8.270 nan 0.000 0.423 110 Q N -1.244 118.605 119.800 0.082 0.000 2.030 110 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 110 Q C 1.959 178.106 176.000 0.246 0.000 0.986 110 Q CA 1.783 57.667 55.803 0.135 0.000 0.843 110 Q CB -0.479 28.276 28.738 0.029 0.000 0.904 110 Q HN 0.535 nan 8.270 nan 0.000 0.420 111 Y N 0.915 121.288 120.300 0.122 0.000 2.256 111 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 111 Y C 2.014 178.000 175.900 0.143 0.000 1.155 111 Y CA 1.096 59.312 58.100 0.193 0.000 1.203 111 Y CB -0.428 38.084 38.460 0.086 0.000 0.980 111 Y HN 0.105 nan 8.280 nan 0.000 0.530 112 A N 0.384 123.174 122.820 -0.050 0.000 1.832 112 A HA -0.191 4.129 4.320 0.000 0.000 0.214 112 A C 2.072 179.583 177.584 -0.122 0.000 1.200 112 A CA 1.868 53.830 52.037 -0.126 0.000 0.610 112 A CB -1.037 17.965 19.000 0.004 0.000 0.842 112 A HN 0.520 nan 8.150 nan 0.000 0.444 113 D N 0.287 120.671 120.400 -0.027 0.000 2.172 113 D HA -0.178 4.462 4.640 0.000 0.000 0.196 113 D C 2.169 178.445 176.300 -0.041 0.000 0.999 113 D CA 1.613 55.606 54.000 -0.012 0.000 0.856 113 D CB -0.440 40.381 40.800 0.034 0.000 0.934 113 D HN 0.451 nan 8.370 nan 0.000 0.453 114 A N 1.635 124.423 122.820 -0.053 0.000 1.828 114 A HA -0.225 4.095 4.320 0.000 0.000 0.215 114 A C 2.023 179.525 177.584 -0.137 0.000 1.203 114 A CA 1.603 53.573 52.037 -0.111 0.000 0.614 114 A CB -0.957 17.986 19.000 -0.096 0.000 0.844 114 A HN 0.189 nan 8.150 nan 0.000 0.445 115 N N 0.505 119.024 118.700 -0.300 0.000 2.334 115 N HA -0.179 4.561 4.740 0.000 0.000 0.187 115 N C 1.756 177.252 175.510 -0.024 0.000 1.016 115 N CA 1.463 54.399 53.050 -0.190 0.000 0.879 115 N CB -0.253 37.972 38.487 -0.437 0.000 0.965 115 N HN 0.435 nan 8.380 nan 0.000 0.438 116 A N 0.844 123.623 122.820 -0.069 0.000 1.841 116 A HA 0.038 4.358 4.320 0.000 0.000 0.214 116 A C 2.458 180.033 177.584 -0.015 0.000 1.195 116 A CA 1.886 53.904 52.037 -0.032 0.000 0.611 116 A CB -1.109 17.869 19.000 -0.036 0.000 0.835 116 A HN 0.392 nan 8.150 nan 0.000 0.443 117 A N -1.410 121.403 122.820 -0.012 0.000 1.908 117 A HA -0.145 4.175 4.320 0.000 0.000 0.218 117 A C 2.144 179.731 177.584 0.005 0.000 1.181 117 A CA 1.841 53.872 52.037 -0.010 0.000 0.627 117 A CB -0.943 18.048 19.000 -0.015 0.000 0.818 117 A HN 0.838 nan 8.150 nan 0.000 0.445 118 Y N 0.694 120.950 120.300 -0.074 0.000 2.151 118 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 118 Y C 1.877 177.753 175.900 -0.040 0.000 1.166 118 Y CA 1.978 60.043 58.100 -0.059 0.000 1.163 118 Y CB -0.428 37.993 38.460 -0.064 0.000 0.974 118 Y HN 0.228 nan 8.280 nan 0.000 0.511 119 L N -0.076 121.008 121.223 -0.232 0.000 2.056 119 L HA -0.249 4.091 4.340 0.000 0.000 0.207 119 L C 2.605 179.342 176.870 -0.222 0.000 1.078 119 L CA 1.621 56.283 54.840 -0.297 0.000 0.749 119 L CB -0.701 41.300 42.059 -0.097 0.000 0.901 119 L HN 0.297 nan 8.230 nan 0.000 0.433 120 Q N -0.424 119.298 119.800 -0.131 0.000 2.061 120 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 120 Q C 2.403 178.339 176.000 -0.106 0.000 0.984 120 Q CA 1.937 57.686 55.803 -0.091 0.000 0.846 120 Q CB -0.202 28.504 28.738 -0.055 0.000 0.902 120 Q HN 0.456 nan 8.270 nan 0.000 0.421 121 S N 1.144 116.766 115.700 -0.130 0.000 2.363 121 S HA -0.213 4.257 4.470 0.000 0.000 0.218 121 S C 1.806 176.317 174.600 -0.148 0.000 1.035 121 S CA 1.410 59.540 58.200 -0.117 0.000 1.043 121 S CB -0.370 62.769 63.200 -0.101 0.000 0.986 121 S HN 0.294 nan 8.310 nan 0.000 0.423 122 K N 1.251 121.487 120.400 -0.274 0.000 2.144 122 K HA -0.249 4.071 4.320 0.000 0.000 0.209 122 K C 2.096 178.615 176.600 -0.135 0.000 1.047 122 K CA 1.407 57.544 56.287 -0.250 0.000 0.927 122 K CB -0.389 31.842 32.500 -0.449 0.000 0.716 122 K HN 0.340 nan 8.250 nan 0.000 0.454 123 A N 0.762 123.505 122.820 -0.128 0.000 1.845 123 A HA -0.111 4.209 4.320 0.000 0.000 0.215 123 A C 2.363 179.928 177.584 -0.031 0.000 1.195 123 A CA 1.997 53.993 52.037 -0.068 0.000 0.616 123 A CB -1.150 17.813 19.000 -0.063 0.000 0.832 123 A HN 0.481 nan 8.150 nan 0.000 0.443 124 A N -0.573 122.229 122.820 -0.030 0.000 1.903 124 A HA -0.117 4.203 4.320 0.000 0.000 0.219 124 A C 2.265 179.870 177.584 0.035 0.000 1.191 124 A CA 2.217 54.255 52.037 0.002 0.000 0.638 124 A CB -1.219 17.778 19.000 -0.006 0.000 0.823 124 A HN 0.487 nan 8.150 nan 0.000 0.451 125 V N 0.045 119.973 119.914 0.023 0.000 2.287 125 V HA -0.278 3.843 4.120 0.000 0.000 0.248 125 V C 2.646 178.823 176.094 0.139 0.000 1.053 125 V CA 2.540 64.889 62.300 0.081 0.000 1.027 125 V CB -0.809 31.031 31.823 0.028 0.000 0.646 125 V HN 0.741 nan 8.190 nan 0.000 0.447 126 E N 0.348 120.588 120.200 0.067 0.000 2.085 126 E HA -0.280 4.070 4.350 0.000 0.000 0.194 126 E C 2.128 178.754 176.600 0.044 0.000 0.994 126 E CA 1.852 58.282 56.400 0.050 0.000 0.801 126 E CB -0.378 29.330 29.700 0.014 0.000 0.743 126 E HN 0.595 nan 8.360 nan 0.000 0.453 127 Q N -0.201 119.627 119.800 0.047 0.000 2.119 127 Q HA 0.048 4.388 4.340 0.000 0.000 0.201 127 Q C 1.932 177.972 176.000 0.067 0.000 0.972 127 Q CA 1.887 57.719 55.803 0.049 0.000 0.847 127 Q CB -0.598 28.167 28.738 0.045 0.000 0.903 127 Q HN 0.317 nan 8.270 nan 0.000 0.433 128 A N 0.626 123.516 122.820 0.115 0.000 1.877 128 A HA -0.207 4.113 4.320 0.000 0.000 0.216 128 A C 2.163 179.778 177.584 0.052 0.000 1.186 128 A CA 1.628 53.768 52.037 0.172 0.000 0.620 128 A CB -0.716 18.476 19.000 0.320 0.000 0.822 128 A HN 0.424 nan 8.150 nan 0.000 0.443 129 R N -0.167 120.334 120.500 0.000 0.000 2.096 129 R HA -0.166 4.174 4.340 0.000 0.000 0.240 129 R C 1.992 178.142 176.300 -0.250 0.000 1.139 129 R CA 2.084 57.990 56.100 -0.324 0.000 0.952 129 R CB -0.484 29.725 30.300 -0.153 0.000 0.854 129 R HN 0.583 nan 8.270 nan 0.000 0.436 130 I N 1.156 121.648 120.570 -0.131 0.000 2.179 130 I HA -0.309 3.861 4.170 0.000 0.000 0.242 130 I C 1.936 177.997 176.117 -0.094 0.000 1.088 130 I CA 1.221 62.436 61.300 -0.141 0.000 1.357 130 I CB -0.531 37.459 38.000 -0.017 0.000 1.051 130 I HN 0.264 nan 8.210 nan 0.000 0.409 131 N N 0.854 119.534 118.700 -0.034 0.000 2.120 131 N HA -0.172 4.568 4.740 0.000 0.000 0.188 131 N C 1.838 177.155 175.510 -0.322 0.000 1.024 131 N CA 1.158 54.135 53.050 -0.122 0.000 0.852 131 N CB -0.474 37.923 38.487 -0.151 0.000 1.003 131 N HN 0.201 nan 8.380 nan 0.000 0.424 132 L N 1.973 123.049 121.223 -0.245 0.000 2.017 132 L HA -0.076 4.264 4.340 0.000 0.000 0.208 132 L C 2.344 179.088 176.870 -0.209 0.000 1.073 132 L CA 1.573 56.286 54.840 -0.211 0.000 0.745 132 L CB -0.765 41.161 42.059 -0.222 0.000 0.894 132 L HN 0.062 nan 8.230 nan 0.000 0.432 133 R N -1.804 118.539 120.500 -0.261 0.000 2.105 133 R HA -0.237 4.103 4.340 0.000 0.000 0.239 133 R C 2.141 178.299 176.300 -0.236 0.000 1.135 133 R CA 1.873 57.805 56.100 -0.280 0.000 0.967 133 R CB -0.420 29.643 30.300 -0.395 0.000 0.861 133 R HN 0.418 nan 8.270 nan 0.000 0.442 134 Y N 0.378 120.571 120.300 -0.177 0.000 2.616 134 Y HA -0.094 4.456 4.550 0.000 0.000 0.296 134 Y C 2.211 178.027 175.900 -0.140 0.000 1.154 134 Y CA 1.410 59.418 58.100 -0.153 0.000 1.325 134 Y CB -0.345 38.009 38.460 -0.177 0.000 1.007 134 Y HN 0.218 nan 8.280 nan 0.000 0.542 135 T N -2.086 112.452 114.554 -0.027 0.000 3.139 135 T HA -0.078 4.272 4.350 0.000 0.000 0.267 135 T C 0.401 175.135 174.700 0.056 0.000 1.164 135 T CA 0.470 62.574 62.100 0.007 0.000 1.075 135 T CB -0.296 68.589 68.868 0.028 0.000 0.904 135 T HN -0.001 nan 8.240 nan 0.000 0.540 136 K N 1.545 121.978 120.400 0.055 0.000 2.559 136 K HA 0.451 4.771 4.320 0.000 0.000 0.249 136 K C -1.366 175.300 176.600 0.109 0.000 0.958 136 K CA -0.613 55.714 56.287 0.067 0.000 0.901 136 K CB 2.404 34.915 32.500 0.018 0.000 1.124 136 K HN 0.021 nan 8.250 nan 0.000 0.437 137 V N 5.642 125.647 119.914 0.152 0.000 2.353 137 V HA 0.183 4.303 4.120 0.000 0.000 0.264 137 V C 0.065 176.244 176.094 0.141 0.000 1.049 137 V CA -0.545 61.859 62.300 0.173 0.000 0.896 137 V CB 0.179 32.136 31.823 0.223 0.000 1.025 137 V HN 0.501 nan 8.190 nan 0.000 0.475 138 L N 3.721 125.002 121.223 0.096 0.000 2.416 138 L HA 0.510 4.850 4.340 0.000 0.000 0.262 138 L C 0.700 177.582 176.870 0.021 0.000 1.093 138 L CA 0.055 54.920 54.840 0.042 0.000 0.801 138 L CB 0.949 43.018 42.059 0.017 0.000 1.191 138 L HN 0.484 nan 8.230 nan 0.000 0.459 139 S N 1.653 117.338 115.700 -0.025 0.000 2.499 139 S HA 0.277 4.747 4.470 0.000 0.000 0.275 139 S C -1.305 173.269 174.600 -0.043 0.000 1.257 139 S CA -1.372 56.795 58.200 -0.056 0.000 1.050 139 S CB 0.721 63.857 63.200 -0.107 0.000 0.937 139 S HN 0.497 nan 8.310 nan 0.000 0.490 140 P HA -0.089 nan 4.420 nan 0.000 0.215 140 P C 0.856 178.127 177.300 -0.048 0.000 1.157 140 P CA 1.300 64.381 63.100 -0.032 0.000 0.868 140 P CB -0.158 31.525 31.700 -0.029 0.000 0.788 141 I N -5.091 115.439 120.570 -0.066 0.000 3.869 141 I HA 0.466 4.636 4.170 0.000 0.000 0.260 141 I C 0.701 176.763 176.117 -0.091 0.000 1.160 141 I CA -0.860 60.391 61.300 -0.082 0.000 1.248 141 I CB 1.179 39.124 38.000 -0.091 0.000 1.393 141 I HN -0.419 nan 8.210 nan 0.000 0.473 142 S N -0.115 115.521 115.700 -0.107 0.000 2.730 142 S HA 0.384 4.854 4.470 0.000 0.000 0.244 142 S C 0.684 175.223 174.600 -0.102 0.000 1.022 142 S CA -0.021 58.119 58.200 -0.101 0.000 1.014 142 S CB 0.300 63.440 63.200 -0.100 0.000 0.963 142 S HN 0.909 nan 8.310 nan 0.000 0.540 143 G N 2.023 110.758 108.800 -0.108 0.000 2.313 143 G HA2 0.089 4.049 3.960 0.000 0.000 0.283 143 G HA3 0.089 4.049 3.960 0.000 0.000 0.283 143 G C 0.016 174.868 174.900 -0.079 0.000 1.476 143 G CA -0.313 44.731 45.100 -0.094 0.000 1.054 143 G HN 0.467 nan 8.290 nan 0.000 0.550 144 R N -0.845 119.615 120.500 -0.066 0.000 2.320 144 R HA 0.505 4.845 4.340 0.000 0.000 0.319 144 R C -0.513 175.751 176.300 -0.061 0.000 0.969 144 R CA -0.667 55.401 56.100 -0.054 0.000 0.857 144 R CB 0.688 30.970 30.300 -0.031 0.000 1.160 144 R HN 0.404 nan 8.270 nan 0.000 0.491 145 I N 4.091 124.606 120.570 -0.092 0.000 2.638 145 I HA 0.342 4.512 4.170 0.000 0.000 0.286 145 I C 0.375 176.489 176.117 -0.004 0.000 1.088 145 I CA 0.360 61.589 61.300 -0.118 0.000 1.397 145 I CB 1.230 39.025 38.000 -0.342 0.000 1.414 145 I HN 0.904 nan 8.210 nan 0.000 0.566 146 G N 6.292 115.118 108.800 0.043 0.000 3.410 146 G HA2 0.390 4.350 3.960 0.000 0.000 0.189 146 G HA3 0.390 4.350 3.960 0.000 0.000 0.189 146 G C -0.372 174.643 174.900 0.192 0.000 1.404 146 G CA -0.703 44.456 45.100 0.098 0.000 0.898 146 G HN 0.542 nan 8.290 nan 0.000 0.650 147 R N -0.070 120.512 120.500 0.136 0.000 2.641 147 R HA 0.415 4.755 4.340 0.000 0.000 0.269 147 R C -0.229 176.200 176.300 0.217 0.000 1.074 147 R CA 0.031 56.214 56.100 0.139 0.000 1.133 147 R CB 1.031 31.378 30.300 0.078 0.000 1.029 147 R HN 0.311 nan 8.270 nan 0.000 0.488 148 S N 1.051 116.874 115.700 0.204 0.000 2.410 148 S HA 0.272 4.742 4.470 0.000 0.000 0.304 148 S C 0.960 175.664 174.600 0.173 0.000 1.095 148 S CA -0.463 57.914 58.200 0.296 0.000 1.089 148 S CB 1.131 64.460 63.200 0.215 0.000 0.968 148 S HN 0.692 nan 8.310 nan 0.000 0.480 149 A N 5.075 127.987 122.820 0.154 0.000 2.015 149 A HA 0.158 4.478 4.320 0.000 0.000 0.219 149 A C 0.824 178.444 177.584 0.060 0.000 1.163 149 A CA 0.736 52.822 52.037 0.081 0.000 0.646 149 A CB -0.106 18.928 19.000 0.057 0.000 0.806 149 A HN 0.633 nan 8.150 nan 0.000 0.448 150 V N 0.512 120.473 119.914 0.078 0.000 2.439 150 V HA 0.387 4.507 4.120 0.000 0.000 0.282 150 V C 0.590 176.730 176.094 0.075 0.000 1.039 150 V CA -0.095 62.224 62.300 0.032 0.000 0.913 150 V CB 1.453 33.236 31.823 -0.067 0.000 0.983 150 V HN 0.415 nan 8.190 nan 0.000 0.460 151 T N 3.583 118.161 114.554 0.041 0.000 2.909 151 T HA 0.387 4.737 4.350 0.000 0.000 0.286 151 T C 0.102 174.830 174.700 0.047 0.000 1.002 151 T CA -0.517 61.607 62.100 0.041 0.000 1.074 151 T CB 0.854 69.734 68.868 0.019 0.000 0.984 151 T HN 0.780 nan 8.240 nan 0.000 0.495 152 E N 1.233 121.462 120.200 0.047 0.000 2.458 152 E HA 0.348 4.698 4.350 0.000 0.000 0.264 152 E C 1.408 178.027 176.600 0.031 0.000 1.097 152 E CA 1.335 57.765 56.400 0.051 0.000 0.973 152 E CB -0.043 29.676 29.700 0.031 0.000 0.963 152 E HN 1.037 nan 8.360 nan 0.000 0.451 153 G N 0.738 109.559 108.800 0.034 0.000 2.269 153 G HA2 -0.288 3.672 3.960 0.000 0.000 0.277 153 G HA3 -0.288 3.672 3.960 0.000 0.000 0.277 153 G C 0.265 175.172 174.900 0.013 0.000 1.008 153 G CA 0.426 45.539 45.100 0.022 0.000 0.774 153 G HN 0.658 nan 8.290 nan 0.000 0.511 154 A N -1.309 121.517 122.820 0.010 0.000 2.239 154 A HA 0.875 5.195 4.320 0.000 0.000 0.303 154 A C -0.025 177.554 177.584 -0.008 0.000 1.114 154 A CA -0.402 51.634 52.037 -0.001 0.000 0.871 154 A CB 1.035 20.032 19.000 -0.006 0.000 1.201 154 A HN 1.177 nan 8.150 nan 0.000 0.506 155 L N 0.582 121.797 121.223 -0.013 0.000 2.296 155 L HA 0.617 4.957 4.340 0.000 0.000 0.286 155 L C -0.388 176.467 176.870 -0.026 0.000 1.023 155 L CA -0.295 54.536 54.840 -0.014 0.000 0.812 155 L CB 1.537 43.589 42.059 -0.011 0.000 1.223 155 L HN 0.708 nan 8.230 nan 0.000 0.421 156 V N 1.089 120.987 119.914 -0.028 0.000 2.735 156 V HA 0.931 5.051 4.120 0.000 0.000 0.310 156 V C -0.358 175.719 176.094 -0.029 0.000 1.061 156 V CA -0.244 62.029 62.300 -0.044 0.000 0.913 156 V CB 1.680 33.455 31.823 -0.080 0.000 1.005 156 V HN 0.849 nan 8.190 nan 0.000 0.428 157 T N 0.300 114.833 114.554 -0.036 0.000 2.841 157 T HA 0.468 4.818 4.350 0.000 0.000 0.283 157 T C -0.176 174.496 174.700 -0.047 0.000 1.000 157 T CA -0.593 61.490 62.100 -0.029 0.000 0.977 157 T CB 1.338 70.193 68.868 -0.022 0.000 0.979 157 T HN 0.907 nan 8.240 nan 0.000 0.446 158 N N 1.498 120.168 118.700 -0.050 0.000 2.294 158 N HA 0.140 4.880 4.740 0.000 0.000 0.248 158 N C 1.534 177.004 175.510 -0.067 0.000 1.242 158 N CA 1.916 54.919 53.050 -0.077 0.000 0.848 158 N CB -0.136 38.307 38.487 -0.074 0.000 1.084 158 N HN 1.327 nan 8.380 nan 0.000 0.457 159 G N 1.895 110.647 108.800 -0.079 0.000 2.341 159 G HA2 -0.302 3.658 3.960 0.000 0.000 0.292 159 G HA3 -0.302 3.658 3.960 0.000 0.000 0.292 159 G C 0.143 175.014 174.900 -0.048 0.000 1.021 159 G CA 1.024 46.088 45.100 -0.061 0.000 0.905 159 G HN 0.947 nan 8.290 nan 0.000 0.508 160 Q N -1.126 118.644 119.800 -0.052 0.000 2.354 160 Q HA 0.746 5.086 4.340 0.000 0.000 0.244 160 Q C 1.622 177.600 176.000 -0.037 0.000 0.969 160 Q CA 0.043 55.821 55.803 -0.041 0.000 0.885 160 Q CB 1.046 29.757 28.738 -0.045 0.000 1.241 160 Q HN 0.770 nan 8.270 nan 0.000 0.461 161 A N 3.418 126.221 122.820 -0.028 0.000 1.885 161 A HA -0.218 4.102 4.320 0.000 0.000 0.215 161 A C 0.598 178.168 177.584 -0.024 0.000 1.255 161 A CA 1.643 53.666 52.037 -0.023 0.000 0.692 161 A CB -1.079 17.911 19.000 -0.018 0.000 0.842 161 A HN 0.926 nan 8.150 nan 0.000 0.465 162 N N 0.231 118.918 118.700 -0.022 0.000 2.482 162 N HA 0.432 5.172 4.740 0.000 0.000 0.260 162 N C -0.200 175.295 175.510 -0.026 0.000 1.236 162 N CA 0.707 53.746 53.050 -0.019 0.000 0.938 162 N CB 0.548 39.027 38.487 -0.013 0.000 1.128 162 N HN 0.575 nan 8.380 nan 0.000 0.448 163 A N 1.192 124.001 122.820 -0.019 0.000 2.303 163 A HA 0.328 4.648 4.320 0.000 0.000 0.317 163 A C 1.303 178.881 177.584 -0.011 0.000 1.149 163 A CA -0.566 51.458 52.037 -0.022 0.000 0.822 163 A CB 0.478 19.471 19.000 -0.013 0.000 1.131 163 A HN 0.748 nan 8.150 nan 0.000 0.493 164 M N 1.000 120.580 119.600 -0.034 0.000 2.108 164 M HA -0.024 4.456 4.480 0.000 0.000 0.261 164 M C 0.918 177.300 176.300 0.137 0.000 1.066 164 M CA 2.392 57.676 55.300 -0.025 0.000 1.107 164 M CB -0.197 32.263 32.600 -0.233 0.000 1.356 164 M HN 0.895 nan 8.290 nan 0.000 0.406 165 A N -1.596 121.301 122.820 0.129 0.000 2.536 165 A HA 0.675 4.995 4.320 0.000 0.000 0.293 165 A C -1.045 176.564 177.584 0.042 0.000 1.119 165 A CA -0.833 51.285 52.037 0.134 0.000 0.654 165 A CB 1.030 20.158 19.000 0.213 0.000 1.291 165 A HN 0.057 nan 8.150 nan 0.000 0.439 166 T N 0.827 115.388 114.554 0.012 0.000 2.937 166 T HA 0.554 4.904 4.350 0.000 0.000 0.297 166 T C -1.109 173.560 174.700 -0.051 0.000 0.991 166 T CA -0.342 61.747 62.100 -0.019 0.000 0.990 166 T CB 1.285 70.149 68.868 -0.007 0.000 0.991 166 T HN 0.881 nan 8.240 nan 0.000 0.440 167 V N 4.283 124.155 119.914 -0.070 0.000 2.350 167 V HA 0.407 4.527 4.120 0.000 0.000 0.276 167 V C -0.075 175.978 176.094 -0.068 0.000 1.028 167 V CA -0.758 61.490 62.300 -0.088 0.000 0.860 167 V CB 1.051 32.807 31.823 -0.112 0.000 0.990 167 V HN 0.809 nan 8.190 nan 0.000 0.453 168 Q N 3.417 123.181 119.800 -0.060 0.000 2.316 168 Q HA 0.442 4.782 4.340 0.000 0.000 0.264 168 Q C -0.535 175.431 176.000 -0.058 0.000 0.987 168 Q CA -0.479 55.292 55.803 -0.053 0.000 0.852 168 Q CB 2.690 31.404 28.738 -0.040 0.000 1.287 168 Q HN 0.758 nan 8.270 nan 0.000 0.448 169 Q N 3.284 123.044 119.800 -0.067 0.000 2.288 169 Q HA 0.191 4.531 4.340 0.000 0.000 0.258 169 Q C -0.342 175.646 176.000 -0.019 0.000 0.957 169 Q CA 0.055 55.811 55.803 -0.078 0.000 0.919 169 Q CB 0.557 29.195 28.738 -0.167 0.000 1.185 169 Q HN 0.730 nan 8.270 nan 0.000 0.408 170 L N 3.204 124.426 121.223 -0.003 0.000 3.016 170 L HA 0.369 4.709 4.340 0.000 0.000 0.267 170 L C -0.547 176.368 176.870 0.075 0.000 1.182 170 L CA -0.020 54.840 54.840 0.033 0.000 0.997 170 L CB 0.643 42.707 42.059 0.009 0.000 1.354 170 L HN 0.637 nan 8.230 nan 0.000 0.569 171 D N 0.665 121.106 120.400 0.069 0.000 2.386 171 D HA 0.342 4.982 4.640 0.000 0.000 0.247 171 D C -2.538 173.812 176.300 0.083 0.000 1.336 171 D CA -1.232 52.829 54.000 0.101 0.000 0.976 171 D CB 2.333 43.168 40.800 0.057 0.000 1.257 171 D HN -0.163 nan 8.370 nan 0.000 0.570 172 P HA 0.356 nan 4.420 nan 0.000 0.277 172 P C -0.739 176.822 177.300 0.436 0.000 1.276 172 P CA -0.589 62.759 63.100 0.413 0.000 0.788 172 P CB 0.793 32.813 31.700 0.534 0.000 1.114 173 I N -0.635 120.120 120.570 0.308 0.000 2.689 173 I HA 0.372 4.542 4.170 0.000 0.000 0.299 173 I C -0.999 175.273 176.117 0.259 0.000 1.059 173 I CA -1.064 60.360 61.300 0.205 0.000 1.055 173 I CB 1.145 39.214 38.000 0.114 0.000 1.243 173 I HN 0.128 nan 8.210 nan 0.000 0.425 174 Y N 4.979 125.248 120.300 -0.052 0.000 2.326 174 Y HA 0.511 5.061 4.550 0.000 0.000 0.324 174 Y C -0.022 175.855 175.900 -0.038 0.000 1.291 174 Y CA -1.139 56.893 58.100 -0.114 0.000 1.348 174 Y CB 1.565 39.927 38.460 -0.163 0.000 1.294 174 Y HN 0.190 nan 8.280 nan 0.000 0.525 175 V N 2.462 122.429 119.914 0.089 0.000 2.445 175 V HA 0.181 4.301 4.120 0.000 0.000 0.283 175 V C -1.175 174.909 176.094 -0.016 0.000 1.014 175 V CA -1.215 61.121 62.300 0.060 0.000 0.852 175 V CB 1.244 33.142 31.823 0.125 0.000 1.021 175 V HN 0.573 nan 8.190 nan 0.000 0.435 176 D N 3.318 123.719 120.400 0.002 0.000 2.343 176 D HA 0.409 5.049 4.640 0.000 0.000 0.255 176 D C -0.212 176.073 176.300 -0.024 0.000 1.187 176 D CA 0.410 54.397 54.000 -0.022 0.000 0.875 176 D CB 1.591 42.396 40.800 0.009 0.000 1.136 176 D HN 0.314 nan 8.370 nan 0.000 0.469 177 V N 2.876 122.762 119.914 -0.047 0.000 2.495 177 V HA 0.414 4.534 4.120 0.000 0.000 0.298 177 V C 0.353 176.432 176.094 -0.024 0.000 1.031 177 V CA -0.645 61.635 62.300 -0.034 0.000 0.871 177 V CB 2.072 33.869 31.823 -0.044 0.000 0.988 177 V HN 0.461 nan 8.190 nan 0.000 0.432 178 T N 5.073 119.620 114.554 -0.012 0.000 2.770 178 T HA 0.535 4.885 4.350 0.000 0.000 0.283 178 T C -0.623 174.079 174.700 0.004 0.000 0.988 178 T CA -0.456 61.641 62.100 -0.004 0.000 0.957 178 T CB 1.035 69.902 68.868 -0.002 0.000 0.930 178 T HN 0.550 nan 8.240 nan 0.000 0.443 179 Q N 2.798 122.606 119.800 0.012 0.000 2.397 179 Q HA 0.437 4.777 4.340 0.000 0.000 0.275 179 Q C -2.738 173.273 176.000 0.018 0.000 1.090 179 Q CA -2.572 53.243 55.803 0.021 0.000 0.809 179 Q CB 2.173 30.934 28.738 0.037 0.000 1.362 179 Q HN 0.304 nan 8.270 nan 0.000 0.431 180 P HA 0.099 nan 4.420 nan 0.000 0.271 180 P C 0.421 177.728 177.300 0.012 0.000 1.220 180 P CA 0.346 63.453 63.100 0.011 0.000 0.768 180 P CB 0.760 32.466 31.700 0.009 0.000 0.848 181 S N 2.316 118.022 115.700 0.010 0.000 2.444 181 S HA -0.321 4.149 4.470 0.000 0.000 0.274 181 S C 2.004 176.607 174.600 0.006 0.000 1.130 181 S CA 2.709 60.914 58.200 0.009 0.000 1.243 181 S CB -1.745 61.458 63.200 0.005 0.000 1.166 181 S HN 0.792 nan 8.310 nan 0.000 0.439 182 T N 1.396 115.951 114.554 0.002 0.000 2.597 182 T HA -0.216 4.134 4.350 0.000 0.000 0.267 182 T C 1.888 176.587 174.700 -0.002 0.000 1.053 182 T CA 2.140 64.239 62.100 -0.002 0.000 1.165 182 T CB -1.081 67.786 68.868 -0.002 0.000 0.863 182 T HN 0.508 nan 8.240 nan 0.000 0.427 183 A N 1.954 124.777 122.820 0.006 0.000 1.915 183 A HA -0.065 4.255 4.320 0.000 0.000 0.220 183 A C 2.451 180.044 177.584 0.015 0.000 1.198 183 A CA 2.238 54.283 52.037 0.013 0.000 0.647 183 A CB -1.219 17.794 19.000 0.023 0.000 0.825 183 A HN 0.610 nan 8.150 nan 0.000 0.456 184 L N -0.735 120.504 121.223 0.026 0.000 2.012 184 L HA -0.137 4.203 4.340 0.000 0.000 0.210 184 L C 2.196 179.055 176.870 -0.019 0.000 1.073 184 L CA 1.647 56.512 54.840 0.042 0.000 0.748 184 L CB -0.469 41.624 42.059 0.057 0.000 0.891 184 L HN 0.297 nan 8.230 nan 0.000 0.431 185 L N 0.034 121.243 121.223 -0.024 0.000 2.043 185 L HA -0.254 4.086 4.340 0.000 0.000 0.212 185 L C 2.792 179.617 176.870 -0.075 0.000 1.075 185 L CA 2.240 57.051 54.840 -0.048 0.000 0.752 185 L CB -1.367 40.674 42.059 -0.030 0.000 0.891 185 L HN 0.515 nan 8.230 nan 0.000 0.432 186 R N 0.058 120.525 120.500 -0.055 0.000 2.082 186 R HA -0.193 4.147 4.340 0.000 0.000 0.234 186 R C 2.446 178.684 176.300 -0.105 0.000 1.136 186 R CA 1.648 57.712 56.100 -0.060 0.000 0.935 186 R CB -0.490 29.791 30.300 -0.032 0.000 0.842 186 R HN 0.277 nan 8.270 nan 0.000 0.430 187 L N 0.439 121.592 121.223 -0.117 0.000 2.079 187 L HA -0.183 4.157 4.340 0.000 0.000 0.210 187 L C 2.846 179.435 176.870 -0.468 0.000 1.081 187 L CA 1.613 56.326 54.840 -0.212 0.000 0.752 187 L CB -0.396 41.604 42.059 -0.098 0.000 0.896 187 L HN 0.334 nan 8.230 nan 0.000 0.433 188 R N -0.748 119.475 120.500 -0.462 0.000 2.096 188 R HA -0.182 4.158 4.340 0.000 0.000 0.235 188 R C 2.395 178.513 176.300 -0.303 0.000 1.127 188 R CA 1.088 56.889 56.100 -0.498 0.000 0.968 188 R CB -0.375 29.758 30.300 -0.278 0.000 0.861 188 R HN 0.330 nan 8.270 nan 0.000 0.440 189 R N 1.763 122.143 120.500 -0.199 0.000 2.075 189 R HA -0.176 4.164 4.340 0.000 0.000 0.230 189 R C 1.787 178.011 176.300 -0.127 0.000 1.140 189 R CA 1.962 57.984 56.100 -0.130 0.000 0.928 189 R CB -0.199 30.047 30.300 -0.090 0.000 0.834 189 R HN 0.298 nan 8.270 nan 0.000 0.429 190 E N 0.695 120.819 120.200 -0.128 0.000 2.187 190 E HA -0.250 4.100 4.350 0.000 0.000 0.199 190 E C 2.004 178.542 176.600 -0.104 0.000 1.004 190 E CA 1.395 57.737 56.400 -0.096 0.000 0.813 190 E CB -0.269 29.384 29.700 -0.080 0.000 0.736 190 E HN 0.249 nan 8.360 nan 0.000 0.468 191 L N 0.998 122.115 121.223 -0.176 0.000 1.988 191 L HA -0.119 4.221 4.340 0.000 0.000 0.207 191 L C 2.328 179.146 176.870 -0.086 0.000 1.071 191 L CA 2.173 56.928 54.840 -0.142 0.000 0.744 191 L CB -0.710 41.192 42.059 -0.262 0.000 0.893 191 L HN 0.047 nan 8.230 nan 0.000 0.433 192 A N -0.832 121.928 122.820 -0.100 0.000 1.908 192 A HA -0.257 4.063 4.320 0.000 0.000 0.218 192 A C 2.487 180.043 177.584 -0.046 0.000 1.181 192 A CA 2.339 54.338 52.037 -0.063 0.000 0.627 192 A CB -1.336 17.625 19.000 -0.066 0.000 0.818 192 A HN 0.712 nan 8.150 nan 0.000 0.445 193 S N -1.266 114.403 115.700 -0.052 0.000 2.398 193 S HA 0.182 4.652 4.470 0.000 0.000 0.220 193 S C 1.582 176.166 174.600 -0.027 0.000 1.038 193 S CA 2.583 60.761 58.200 -0.037 0.000 1.080 193 S CB -0.603 62.573 63.200 -0.040 0.000 1.039 193 S HN 1.807 nan 8.310 nan 0.000 0.419 194 G N -0.655 108.130 108.800 -0.026 0.000 3.658 194 G HA2 -0.043 3.917 3.960 0.000 0.000 0.220 194 G HA3 -0.043 3.917 3.960 0.000 0.000 0.220 194 G C 0.708 175.603 174.900 -0.009 0.000 0.917 194 G CA 0.330 45.422 45.100 -0.014 0.000 0.865 194 G HN 0.479 nan 8.290 nan 0.000 0.652 195 Q N -0.578 119.213 119.800 -0.015 0.000 2.508 195 Q HA 0.191 4.531 4.340 0.000 0.000 0.214 195 Q C 0.193 176.193 176.000 0.000 0.000 0.979 195 Q CA 0.652 56.450 55.803 -0.009 0.000 0.911 195 Q CB 0.212 28.940 28.738 -0.015 0.000 0.969 195 Q HN 0.351 nan 8.270 nan 0.000 0.504 196 L N 0.419 121.643 121.223 0.001 0.000 2.362 196 L HA 0.207 4.547 4.340 0.000 0.000 0.271 196 L C -0.409 176.481 176.870 0.033 0.000 1.002 196 L CA -0.493 54.362 54.840 0.024 0.000 0.818 196 L CB 2.035 44.111 42.059 0.029 0.000 1.298 196 L HN -0.096 nan 8.230 nan 0.000 0.420 197 E N 3.439 123.664 120.200 0.043 0.000 2.168 197 E HA -0.039 4.311 4.350 0.000 0.000 0.254 197 E C -0.029 176.599 176.600 0.046 0.000 1.228 197 E CA 0.020 56.443 56.400 0.038 0.000 0.956 197 E CB 0.041 29.764 29.700 0.037 0.000 1.031 197 E HN 0.278 nan 8.360 nan 0.000 0.441 198 R N 2.449 122.972 120.500 0.039 0.000 2.473 198 R HA -0.026 4.314 4.340 0.000 0.000 0.315 198 R C 0.642 176.962 176.300 0.033 0.000 0.972 198 R CA 0.259 56.386 56.100 0.045 0.000 1.047 198 R CB 0.424 30.743 30.300 0.031 0.000 0.932 198 R HN 0.528 nan 8.270 nan 0.000 0.411 199 A N 3.821 126.661 122.820 0.033 0.000 1.924 199 A HA 0.269 4.589 4.320 0.000 0.000 0.211 199 A C 0.812 178.398 177.584 0.002 0.000 1.198 199 A CA 1.064 53.104 52.037 0.004 0.000 0.657 199 A CB 0.274 19.256 19.000 -0.029 0.000 0.852 199 A HN 0.776 nan 8.150 nan 0.000 0.454 200 G N -1.967 106.841 108.800 0.014 0.000 2.687 200 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 200 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 200 G C -0.711 174.207 174.900 0.030 0.000 1.420 200 G CA 0.090 45.197 45.100 0.012 0.000 0.796 200 G HN -0.098 nan 8.290 nan 0.000 0.485 201 D N -0.646 119.768 120.400 0.023 0.000 2.332 201 D HA -0.159 4.481 4.640 0.000 0.000 0.209 201 D C 1.246 177.573 176.300 0.046 0.000 0.988 201 D CA 1.865 55.882 54.000 0.027 0.000 0.912 201 D CB 0.361 41.173 40.800 0.019 0.000 0.899 201 D HN 0.443 nan 8.370 nan 0.000 0.477 202 N N -1.227 117.514 118.700 0.069 0.000 2.110 202 N HA 0.169 4.909 4.740 0.000 0.000 0.230 202 N C -1.121 174.549 175.510 0.267 0.000 1.353 202 N CA -0.041 53.093 53.050 0.139 0.000 0.807 202 N CB 0.893 39.439 38.487 0.098 0.000 1.244 202 N HN -0.006 nan 8.380 nan 0.000 0.504 203 A N -0.059 122.851 122.820 0.150 0.000 2.469 203 A HA 0.915 5.235 4.320 0.000 0.000 0.299 203 A C -1.010 176.643 177.584 0.114 0.000 1.098 203 A CA -0.418 51.646 52.037 0.044 0.000 0.737 203 A CB 1.439 20.343 19.000 -0.161 0.000 1.312 203 A HN 0.292 nan 8.150 nan 0.000 0.414 204 A N 1.066 123.947 122.820 0.102 0.000 2.340 204 A HA 0.675 4.995 4.320 0.000 0.000 0.331 204 A C -0.114 177.464 177.584 -0.010 0.000 1.140 204 A CA -0.684 51.422 52.037 0.114 0.000 0.801 204 A CB 0.513 19.664 19.000 0.252 0.000 1.234 204 A HN 0.777 nan 8.150 nan 0.000 0.469 205 K N 0.331 120.733 120.400 0.003 0.000 2.469 205 K HA 0.398 4.718 4.320 0.000 0.000 0.274 205 K C -0.693 175.902 176.600 -0.008 0.000 0.983 205 K CA 0.283 56.559 56.287 -0.019 0.000 0.974 205 K CB 0.509 33.017 32.500 0.013 0.000 0.913 205 K HN 0.397 nan 8.250 nan 0.000 0.493 206 V N 0.784 120.684 119.914 -0.024 0.000 3.087 206 V HA 0.273 4.393 4.120 0.000 0.000 0.306 206 V C -0.658 175.582 176.094 0.244 0.000 1.187 206 V CA -0.995 61.337 62.300 0.054 0.000 0.999 206 V CB 2.231 34.038 31.823 -0.027 0.000 1.049 206 V HN 0.987 nan 8.190 nan 0.000 0.431 207 S N 2.311 118.205 115.700 0.324 0.000 2.648 207 S HA 0.921 5.391 4.470 0.000 0.000 0.305 207 S C -1.203 173.638 174.600 0.401 0.000 1.094 207 S CA -0.704 57.728 58.200 0.386 0.000 0.983 207 S CB 2.087 65.399 63.200 0.186 0.000 1.101 207 S HN 0.726 nan 8.310 nan 0.000 0.514 208 L N 0.925 122.216 121.223 0.114 0.000 2.365 208 L HA 0.663 5.003 4.340 0.000 0.000 0.273 208 L C -0.732 176.142 176.870 0.007 0.000 1.000 208 L CA -0.439 54.371 54.840 -0.050 0.000 0.819 208 L CB 1.831 43.508 42.059 -0.637 0.000 1.284 208 L HN 0.936 nan 8.230 nan 0.000 0.418 209 K N 5.001 125.433 120.400 0.052 0.000 2.483 209 K HA 0.551 4.871 4.320 0.000 0.000 0.256 209 K C -0.988 175.654 176.600 0.070 0.000 0.961 209 K CA -0.588 55.734 56.287 0.059 0.000 0.873 209 K CB 0.777 33.313 32.500 0.060 0.000 1.107 209 K HN 0.648 nan 8.250 nan 0.000 0.432 210 L N 2.216 123.461 121.223 0.036 0.000 2.474 210 L HA 0.092 4.432 4.340 0.000 0.000 0.259 210 L C 1.663 178.578 176.870 0.074 0.000 1.232 210 L CA 0.008 54.867 54.840 0.032 0.000 0.821 210 L CB 0.318 42.381 42.059 0.005 0.000 1.108 210 L HN 0.758 nan 8.230 nan 0.000 0.495 211 E N 0.531 120.782 120.200 0.086 0.000 2.333 211 E HA -0.221 4.129 4.350 0.000 0.000 0.198 211 E C 1.041 177.685 176.600 0.073 0.000 1.007 211 E CA 1.143 57.613 56.400 0.116 0.000 0.845 211 E CB 0.135 29.921 29.700 0.142 0.000 0.766 211 E HN 0.792 nan 8.360 nan 0.000 0.507 212 D N -1.728 118.701 120.400 0.047 0.000 2.339 212 D HA 0.016 4.656 4.640 0.000 0.000 0.217 212 D C 1.294 177.607 176.300 0.022 0.000 1.050 212 D CA 0.844 54.863 54.000 0.032 0.000 0.856 212 D CB 0.613 41.428 40.800 0.025 0.000 0.922 212 D HN 0.289 nan 8.370 nan 0.000 0.518 213 G N 0.247 109.060 108.800 0.022 0.000 2.234 213 G HA2 -0.281 3.679 3.960 0.000 0.000 0.235 213 G HA3 -0.281 3.679 3.960 0.000 0.000 0.235 213 G C 0.494 175.401 174.900 0.012 0.000 0.997 213 G CA 0.208 45.312 45.100 0.007 0.000 0.623 213 G HN 0.428 nan 8.290 nan 0.000 0.514 214 S N 0.177 115.889 115.700 0.020 0.000 2.560 214 S HA 0.371 4.841 4.470 0.000 0.000 0.276 214 S C 0.331 174.950 174.600 0.032 0.000 1.350 214 S CA 0.656 58.871 58.200 0.024 0.000 1.024 214 S CB 1.339 64.557 63.200 0.031 0.000 0.864 214 S HN 0.688 nan 8.310 nan 0.000 0.536 215 Q N 1.590 121.409 119.800 0.031 0.000 2.400 215 Q HA 0.275 4.615 4.340 0.000 0.000 0.255 215 Q C -1.418 174.610 176.000 0.047 0.000 1.008 215 Q CA -0.522 55.301 55.803 0.035 0.000 0.841 215 Q CB 0.244 28.991 28.738 0.016 0.000 1.220 215 Q HN 0.564 nan 8.270 nan 0.000 0.474 216 Y N 6.938 127.180 120.300 -0.096 0.000 2.745 216 Y HA 0.095 4.645 4.550 0.000 0.000 0.335 216 Y C -1.792 174.050 175.900 -0.096 0.000 1.212 216 Y CA -1.471 56.550 58.100 -0.131 0.000 1.535 216 Y CB 0.510 38.813 38.460 -0.262 0.000 1.220 216 Y HN 0.706 nan 8.280 nan 0.000 0.531 217 P HA -0.248 nan 4.420 nan 0.000 0.214 217 P C 0.073 177.145 177.300 -0.380 0.000 1.172 217 P CA 1.633 64.517 63.100 -0.360 0.000 0.925 217 P CB 0.089 31.599 31.700 -0.316 0.000 0.793 218 L N -0.482 120.357 121.223 -0.640 0.000 2.482 218 L HA 0.048 4.388 4.340 0.000 0.000 0.273 218 L C 0.883 177.764 176.870 0.018 0.000 1.228 218 L CA 0.311 54.988 54.840 -0.271 0.000 0.827 218 L CB -0.093 41.847 42.059 -0.199 0.000 1.099 218 L HN 0.062 nan 8.230 nan 0.000 0.494 219 E N -0.145 120.167 120.200 0.186 0.000 2.221 219 E HA 0.640 4.990 4.350 0.000 0.000 0.268 219 E C -0.358 176.436 176.600 0.325 0.000 0.933 219 E CA -0.574 56.031 56.400 0.342 0.000 0.809 219 E CB 2.201 31.996 29.700 0.158 0.000 1.190 219 E HN 0.722 nan 8.360 nan 0.000 0.406 220 G N 1.046 109.890 108.800 0.073 0.000 2.694 220 G HA2 0.423 4.383 3.960 0.000 0.000 0.290 220 G HA3 0.423 4.383 3.960 0.000 0.000 0.290 220 G C -0.989 173.624 174.900 -0.480 0.000 1.386 220 G CA -0.841 44.002 45.100 -0.428 0.000 0.872 220 G HN 0.297 nan 8.290 nan 0.000 0.475 221 R N -0.619 119.646 120.500 -0.391 0.000 2.441 221 R HA 0.373 4.713 4.340 0.000 0.000 0.284 221 R C -0.917 175.132 176.300 -0.419 0.000 1.070 221 R CA -0.600 55.311 56.100 -0.315 0.000 1.047 221 R CB 1.460 31.627 30.300 -0.221 0.000 1.016 221 R HN 0.268 nan 8.270 nan 0.000 0.477 222 L N 3.125 124.109 121.223 -0.399 0.000 2.408 222 L HA 0.237 4.577 4.340 0.000 0.000 0.257 222 L C -0.508 175.928 176.870 -0.723 0.000 1.053 222 L CA -0.480 54.049 54.840 -0.517 0.000 0.922 222 L CB 0.811 42.588 42.059 -0.471 0.000 1.261 222 L HN 0.440 nan 8.230 nan 0.000 0.458 223 E N 3.036 122.907 120.200 -0.548 0.000 2.414 223 E HA -0.025 4.325 4.350 0.000 0.000 0.263 223 E C 0.096 176.345 176.600 -0.585 0.000 1.000 223 E CA 0.380 56.504 56.400 -0.460 0.000 0.914 223 E CB 0.495 30.005 29.700 -0.317 0.000 0.948 223 E HN 0.532 nan 8.360 nan 0.000 0.444 224 F N 0.201 120.099 119.950 -0.087 0.000 2.749 224 F HA 0.007 4.534 4.527 0.000 0.000 0.300 224 F C 1.600 177.363 175.800 -0.061 0.000 1.103 224 F CA -0.062 57.897 58.000 -0.068 0.000 1.342 224 F CB 0.343 39.313 39.000 -0.051 0.000 1.098 224 F HN 0.168 nan 8.300 nan 0.000 0.586 225 S N 1.787 117.512 115.700 0.041 0.000 2.498 225 S HA 0.078 4.548 4.470 0.000 0.000 0.281 225 S C 0.178 174.770 174.600 -0.013 0.000 1.265 225 S CA -0.735 57.475 58.200 0.017 0.000 1.071 225 S CB -0.191 63.002 63.200 -0.012 0.000 0.894 225 S HN 0.359 nan 8.310 nan 0.000 0.491 226 E N 4.022 124.227 120.200 0.008 0.000 2.415 226 E HA 0.107 4.457 4.350 0.000 0.000 0.262 226 E C 0.282 176.870 176.600 -0.020 0.000 1.038 226 E CA -0.196 56.201 56.400 -0.005 0.000 0.921 226 E CB 0.527 30.232 29.700 0.009 0.000 0.950 226 E HN 0.254 nan 8.360 nan 0.000 0.438 227 V N 1.578 121.475 119.914 -0.028 0.000 3.151 227 V HA 0.178 4.298 4.120 0.000 0.000 0.241 227 V C 0.327 176.417 176.094 -0.007 0.000 1.173 227 V CA 0.976 63.262 62.300 -0.024 0.000 1.154 227 V CB 0.003 31.802 31.823 -0.040 0.000 0.898 227 V HN 0.845 nan 8.190 nan 0.000 0.473 228 S N -0.846 114.850 115.700 -0.006 0.000 2.565 228 S HA 0.748 5.218 4.470 0.000 0.000 0.269 228 S C -1.421 173.180 174.600 0.001 0.000 1.153 228 S CA -0.580 57.620 58.200 0.001 0.000 0.835 228 S CB 2.374 65.577 63.200 0.004 0.000 1.122 228 S HN -0.037 nan 8.310 nan 0.000 0.462 229 V N 1.431 121.347 119.914 0.004 0.000 2.577 229 V HA 0.467 4.587 4.120 0.000 0.000 0.303 229 V C -0.962 175.134 176.094 0.005 0.000 1.042 229 V CA -0.616 61.687 62.300 0.004 0.000 0.872 229 V CB 1.727 33.553 31.823 0.005 0.000 0.998 229 V HN 1.056 nan 8.190 nan 0.000 0.423 230 D N 2.759 123.162 120.400 0.005 0.000 2.517 230 D HA 0.187 4.827 4.640 0.000 0.000 0.220 230 D C 1.292 177.595 176.300 0.004 0.000 1.158 230 D CA 0.011 54.014 54.000 0.005 0.000 0.992 230 D CB 0.516 41.319 40.800 0.005 0.000 1.058 230 D HN 0.621 nan 8.370 nan 0.000 0.516 231 E N 1.479 121.682 120.200 0.004 0.000 2.339 231 E HA -0.214 4.136 4.350 0.000 0.000 0.201 231 E C 1.862 178.464 176.600 0.003 0.000 1.015 231 E CA 0.820 57.222 56.400 0.003 0.000 0.841 231 E CB 0.158 29.860 29.700 0.003 0.000 0.754 231 E HN 0.649 nan 8.360 nan 0.000 0.508 232 G N 1.103 109.905 108.800 0.003 0.000 2.424 232 G HA2 -0.245 3.715 3.960 0.000 0.000 0.214 232 G HA3 -0.245 3.715 3.960 0.000 0.000 0.214 232 G C 1.720 176.622 174.900 0.002 0.000 1.202 232 G CA 1.345 46.447 45.100 0.003 0.000 0.793 232 G HN 0.382 nan 8.290 nan 0.000 0.534 233 T N -2.503 112.052 114.554 0.002 0.000 3.107 233 T HA 0.393 4.743 4.350 0.000 0.000 0.249 233 T C 1.950 176.651 174.700 0.002 0.000 1.096 233 T CA 0.910 63.012 62.100 0.002 0.000 1.012 233 T CB 0.300 69.169 68.868 0.002 0.000 0.977 233 T HN 1.363 nan 8.240 nan 0.000 0.527 234 G N 1.351 110.153 108.800 0.003 0.000 2.220 234 G HA2 -0.319 3.641 3.960 0.000 0.000 0.269 234 G HA3 -0.319 3.641 3.960 0.000 0.000 0.269 234 G C 0.388 175.290 174.900 0.004 0.000 0.977 234 G CA 0.332 45.434 45.100 0.003 0.000 0.634 234 G HN 0.730 nan 8.290 nan 0.000 0.539 235 S N -0.654 115.048 115.700 0.004 0.000 2.566 235 S HA 0.433 4.903 4.470 0.000 0.000 0.280 235 S C 0.508 175.111 174.600 0.006 0.000 1.343 235 S CA 0.283 58.486 58.200 0.005 0.000 1.036 235 S CB 1.863 65.065 63.200 0.004 0.000 0.866 235 S HN 0.769 nan 8.310 nan 0.000 0.526 236 V N 2.039 121.957 119.914 0.008 0.000 2.769 236 V HA 0.553 4.673 4.120 0.000 0.000 0.312 236 V C -0.089 176.008 176.094 0.004 0.000 1.061 236 V CA -0.695 61.609 62.300 0.008 0.000 0.931 236 V CB 2.387 34.219 31.823 0.015 0.000 1.010 236 V HN 0.912 nan 8.190 nan 0.000 0.433 237 T N 5.233 119.785 114.554 -0.004 0.000 2.840 237 T HA 0.701 5.051 4.350 0.000 0.000 0.287 237 T C -0.430 174.248 174.700 -0.036 0.000 0.991 237 T CA -0.196 61.895 62.100 -0.016 0.000 0.964 237 T CB 0.975 69.835 68.868 -0.012 0.000 0.954 237 T HN 0.631 nan 8.240 nan 0.000 0.438 238 I N 0.281 120.815 120.570 -0.060 0.000 3.067 238 I HA 0.812 4.982 4.170 0.000 0.000 0.312 238 I C -0.624 175.388 176.117 -0.175 0.000 1.073 238 I CA -1.701 59.531 61.300 -0.114 0.000 1.016 238 I CB 2.104 40.036 38.000 -0.112 0.000 1.227 238 I HN 0.470 nan 8.210 nan 0.000 0.456 239 R N 2.566 122.900 120.500 -0.276 0.000 2.599 239 R HA 0.866 5.206 4.340 0.000 0.000 0.295 239 R C -1.015 175.025 176.300 -0.433 0.000 0.963 239 R CA -0.810 55.067 56.100 -0.371 0.000 0.883 239 R CB 1.796 31.743 30.300 -0.588 0.000 1.171 239 R HN 0.816 nan 8.270 nan 0.000 0.450 240 A N 2.104 124.709 122.820 -0.358 0.000 2.295 240 A HA 0.595 4.915 4.320 0.000 0.000 0.318 240 A C -0.506 176.842 177.584 -0.393 0.000 1.134 240 A CA -0.797 51.009 52.037 -0.385 0.000 0.827 240 A CB 1.525 20.358 19.000 -0.278 0.000 1.136 240 A HN 0.456 nan 8.150 nan 0.000 0.493 241 V N 2.577 122.227 119.914 -0.440 0.000 2.340 241 V HA 0.348 4.468 4.120 0.000 0.000 0.277 241 V C -1.286 174.686 176.094 -0.204 0.000 1.017 241 V CA -0.100 62.045 62.300 -0.259 0.000 0.820 241 V CB 0.177 31.853 31.823 -0.245 0.000 1.028 241 V HN 0.708 nan 8.190 nan 0.000 0.436 242 F N 6.578 126.567 119.950 0.064 0.000 2.425 242 F HA 0.622 5.149 4.527 0.000 0.000 0.331 242 F C -1.869 174.037 175.800 0.176 0.000 1.085 242 F CA -2.485 55.594 58.000 0.132 0.000 1.028 242 F CB 1.857 40.945 39.000 0.148 0.000 1.177 242 F HN 0.258 nan 8.300 nan 0.000 0.487 243 P HA 0.136 nan 4.420 nan 0.000 0.285 243 P C -0.997 176.510 177.300 0.345 0.000 1.259 243 P CA -0.312 62.971 63.100 0.305 0.000 0.794 243 P CB 1.214 33.048 31.700 0.224 0.000 0.940 244 N N 3.919 122.766 118.700 0.246 0.000 2.733 244 N HA 0.175 4.915 4.740 0.000 0.000 0.271 244 N C -1.860 173.732 175.510 0.138 0.000 1.720 244 N CA -2.147 51.033 53.050 0.218 0.000 0.803 244 N CB 0.578 39.147 38.487 0.136 0.000 1.208 244 N HN 0.181 nan 8.380 nan 0.000 0.498 245 P HA 0.083 nan 4.420 nan 0.000 0.236 245 P C -0.181 177.154 177.300 0.059 0.000 1.177 245 P CA 0.679 63.824 63.100 0.074 0.000 0.773 245 P CB 0.566 32.303 31.700 0.062 0.000 0.878 246 N N -0.204 118.540 118.700 0.074 0.000 2.177 246 N HA 0.037 4.777 4.740 0.000 0.000 0.218 246 N C 0.296 175.836 175.510 0.051 0.000 1.182 246 N CA -0.242 52.842 53.050 0.055 0.000 0.882 246 N CB -0.427 38.093 38.487 0.056 0.000 1.052 246 N HN -0.019 nan 8.380 nan 0.000 0.519 247 N N 1.321 120.053 118.700 0.054 0.000 2.708 247 N HA -0.186 4.554 4.740 0.000 0.000 0.251 247 N C 0.393 175.917 175.510 0.024 0.000 1.123 247 N CA 0.737 53.806 53.050 0.032 0.000 0.739 247 N CB -0.584 37.914 38.487 0.018 0.000 1.113 247 N HN 0.538 nan 8.380 nan 0.000 0.561 248 E N -0.157 120.074 120.200 0.052 0.000 2.153 248 E HA -0.038 4.312 4.350 0.000 0.000 0.194 248 E C 0.596 177.175 176.600 -0.035 0.000 0.988 248 E CA 0.664 57.089 56.400 0.042 0.000 0.811 248 E CB 0.178 29.960 29.700 0.137 0.000 0.746 248 E HN 0.422 nan 8.360 nan 0.000 0.466 249 L N 1.933 123.107 121.223 -0.081 0.000 2.289 249 L HA 0.380 4.720 4.340 0.000 0.000 0.285 249 L C -0.338 176.477 176.870 -0.092 0.000 1.049 249 L CA -0.380 54.361 54.840 -0.164 0.000 0.804 249 L CB 0.828 42.714 42.059 -0.287 0.000 1.195 249 L HN 0.005 nan 8.230 nan 0.000 0.428 250 L N 4.097 125.263 121.223 -0.096 0.000 2.370 250 L HA 0.564 4.904 4.340 0.000 0.000 0.266 250 L C -2.378 174.439 176.870 -0.088 0.000 1.002 250 L CA -2.144 52.653 54.840 -0.073 0.000 0.818 250 L CB 2.325 44.346 42.059 -0.063 0.000 1.325 250 L HN 0.298 nan 8.230 nan 0.000 0.418 251 P HA 0.063 nan 4.420 nan 0.000 0.267 251 P C 0.674 177.898 177.300 -0.126 0.000 1.201 251 P CA 0.801 63.852 63.100 -0.082 0.000 0.775 251 P CB 0.580 32.244 31.700 -0.060 0.000 0.854 252 G N 0.522 109.226 108.800 -0.161 0.000 2.179 252 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 252 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 252 G C 0.106 174.732 174.900 -0.457 0.000 0.977 252 G CA -0.168 44.766 45.100 -0.277 0.000 0.641 252 G HN 0.439 nan 8.290 nan 0.000 0.533 253 M N 0.546 119.959 119.600 -0.313 0.000 2.200 253 M HA 0.509 4.989 4.480 0.000 0.000 0.355 253 M C -0.194 175.950 176.300 -0.259 0.000 1.283 253 M CA -0.200 54.924 55.300 -0.294 0.000 1.124 253 M CB 0.351 32.855 32.600 -0.160 0.000 1.625 253 M HN 0.029 nan 8.290 nan 0.000 0.463 254 F N 3.491 123.426 119.950 -0.026 0.000 2.444 254 F HA 0.449 4.976 4.527 0.000 0.000 0.360 254 F C 0.431 176.213 175.800 -0.030 0.000 1.106 254 F CA -0.701 57.276 58.000 -0.038 0.000 1.170 254 F CB 0.222 39.210 39.000 -0.019 0.000 1.113 254 F HN 0.344 nan 8.300 nan 0.000 0.521 255 V N 0.460 120.429 119.914 0.093 0.000 3.156 255 V HA 0.693 4.813 4.120 0.000 0.000 0.310 255 V C -1.445 174.598 176.094 -0.086 0.000 1.234 255 V CA -0.997 61.347 62.300 0.074 0.000 1.065 255 V CB 2.358 34.197 31.823 0.028 0.000 1.088 255 V HN 0.606 nan 8.190 nan 0.000 0.451 256 H N 0.319 119.423 119.070 0.057 0.000 2.689 256 H HA 0.845 5.401 4.556 0.000 0.000 0.346 256 H C 0.012 175.391 175.328 0.084 0.000 1.037 256 H CA 0.416 56.502 56.048 0.063 0.000 1.234 256 H CB 1.742 31.534 29.762 0.050 0.000 1.572 256 H HN 1.183 nan 8.280 nan 0.000 0.524 257 A N 3.409 126.340 122.820 0.184 0.000 2.309 257 A HA 0.314 4.634 4.320 0.000 0.000 0.290 257 A C -0.277 177.412 177.584 0.174 0.000 1.206 257 A CA -0.693 51.466 52.037 0.202 0.000 0.850 257 A CB 0.222 19.309 19.000 0.146 0.000 1.118 257 A HN 0.776 nan 8.150 nan 0.000 0.523 258 Q N 1.735 121.642 119.800 0.178 0.000 2.296 258 Q HA 0.550 4.890 4.340 0.000 0.000 0.257 258 Q C -1.093 174.977 176.000 0.115 0.000 0.942 258 Q CA 0.014 55.897 55.803 0.132 0.000 0.939 258 Q CB 1.892 30.698 28.738 0.114 0.000 1.198 258 Q HN 0.702 nan 8.270 nan 0.000 0.429 259 L N 2.637 123.917 121.223 0.094 0.000 2.381 259 L HA 0.332 4.672 4.340 0.000 0.000 0.274 259 L C -1.007 175.904 176.870 0.069 0.000 0.988 259 L CA -0.893 53.998 54.840 0.085 0.000 0.824 259 L CB 2.141 44.257 42.059 0.095 0.000 1.263 259 L HN 0.572 nan 8.230 nan 0.000 0.410 260 Q N 3.896 123.732 119.800 0.060 0.000 2.390 260 Q HA 0.239 4.579 4.340 0.000 0.000 0.249 260 Q C -1.056 174.968 176.000 0.040 0.000 0.996 260 Q CA -0.080 55.751 55.803 0.045 0.000 0.899 260 Q CB 0.915 29.676 28.738 0.039 0.000 1.216 260 Q HN 0.443 nan 8.270 nan 0.000 0.465 261 E N 2.308 122.529 120.200 0.035 0.000 2.229 261 E HA 0.347 4.697 4.350 0.000 0.000 0.283 261 E C -0.075 176.535 176.600 0.017 0.000 1.030 261 E CA -0.455 55.960 56.400 0.026 0.000 0.836 261 E CB 0.997 30.711 29.700 0.023 0.000 1.068 261 E HN 0.802 nan 8.360 nan 0.000 0.401 262 G N 2.646 111.453 108.800 0.012 0.000 3.008 262 G HA2 0.401 4.361 3.960 0.000 0.000 0.272 262 G HA3 0.401 4.361 3.960 0.000 0.000 0.272 262 G C -0.275 174.628 174.900 0.004 0.000 0.764 262 G CA -0.008 45.097 45.100 0.008 0.000 2.029 262 G HN 0.476 nan 8.290 nan 0.000 0.587 263 V N -0.901 119.016 119.914 0.005 0.000 2.891 263 V HA 0.841 4.961 4.120 0.000 0.000 0.304 263 V C 0.144 176.240 176.094 0.004 0.000 1.171 263 V CA -0.993 61.309 62.300 0.002 0.000 0.943 263 V CB 0.956 32.780 31.823 0.000 0.000 1.037 263 V HN 0.781 nan 8.190 nan 0.000 0.427 264 K N 1.907 122.308 120.400 0.003 0.000 2.472 264 K HA 0.627 4.947 4.320 0.000 0.000 0.280 264 K C 0.132 176.734 176.600 0.003 0.000 1.028 264 K CA 0.724 57.013 56.287 0.003 0.000 1.045 264 K CB -0.004 32.497 32.500 0.002 0.000 0.902 264 K HN 2.434 nan 8.250 nan 0.000 0.478 265 Q N 0.677 120.480 119.800 0.004 0.000 2.333 265 Q HA 0.617 4.957 4.340 0.000 0.000 0.265 265 Q C 0.108 176.110 176.000 0.004 0.000 0.989 265 Q CA -0.391 55.414 55.803 0.005 0.000 0.842 265 Q CB 0.648 29.390 28.738 0.007 0.000 1.262 265 Q HN 1.343 nan 8.270 nan 0.000 0.451 266 K N 0.263 120.664 120.400 0.003 0.000 2.182 266 K HA 0.981 5.301 4.320 0.000 0.000 0.262 266 K C -0.324 176.277 176.600 0.002 0.000 0.957 266 K CA -0.177 56.111 56.287 0.002 0.000 0.842 266 K CB 1.541 34.041 32.500 0.002 0.000 1.099 266 K HN 2.118 nan 8.250 nan 0.000 0.438 267 A N 0.305 123.127 122.820 0.002 0.000 2.594 267 A HA 0.790 5.110 4.320 0.000 0.000 0.295 267 A C -0.204 177.381 177.584 0.001 0.000 1.071 267 A CA -0.043 51.995 52.037 0.002 0.000 0.685 267 A CB 0.565 19.566 19.000 0.002 0.000 1.285 267 A HN 2.170 nan 8.150 nan 0.000 0.405 268 I N 0.249 120.820 120.570 0.001 0.000 2.517 268 I HA 0.582 4.752 4.170 0.000 0.000 0.285 268 I C 0.494 176.611 176.117 0.000 0.000 1.106 268 I CA 0.372 61.672 61.300 0.000 0.000 1.402 268 I CB -0.061 37.939 38.000 0.000 0.000 1.399 268 I HN 1.817 nan 8.210 nan 0.000 0.535 269 L N 5.757 126.980 121.223 0.000 0.000 2.426 269 L HA 0.905 5.245 4.340 0.000 0.000 0.255 269 L C 0.782 177.652 176.870 -0.000 0.000 1.080 269 L CA -0.392 54.448 54.840 -0.000 0.000 0.960 269 L CB -0.117 41.942 42.059 -0.000 0.000 1.326 269 L HN 1.867 nan 8.230 nan 0.000 0.441 270 A N 3.203 126.022 122.820 -0.001 0.000 2.444 270 A HA 0.647 4.967 4.320 0.000 0.000 0.273 270 A C -2.100 175.484 177.584 -0.001 0.000 1.136 270 A CA -1.134 50.903 52.037 -0.001 0.000 0.799 270 A CB -0.521 18.479 19.000 -0.001 0.000 1.081 270 A HN 0.655 nan 8.150 nan 0.000 0.509 271 P HA 0.245 nan 4.420 nan 0.000 0.266 271 P C 1.135 178.434 177.300 -0.001 0.000 1.195 271 P CA 0.702 63.802 63.100 -0.001 0.000 0.768 271 P CB 0.583 32.283 31.700 -0.001 0.000 0.838 272 Q N 1.890 121.690 119.800 -0.001 0.000 2.364 272 Q HA -0.120 4.220 4.340 0.000 0.000 0.207 272 Q C 2.177 178.176 176.000 -0.001 0.000 0.970 272 Q CA 2.137 57.939 55.803 -0.001 0.000 0.888 272 Q CB -1.661 27.077 28.738 -0.001 0.000 0.951 272 Q HN 0.638 nan 8.270 nan 0.000 0.469 273 Q N -0.072 119.728 119.800 -0.001 0.000 2.541 273 Q HA 0.331 4.671 4.340 0.000 0.000 0.215 273 Q C 1.586 177.585 176.000 -0.001 0.000 0.977 273 Q CA 1.047 56.850 55.803 -0.001 0.000 0.934 273 Q CB -0.316 28.422 28.738 -0.001 0.000 0.988 273 Q HN 0.979 nan 8.270 nan 0.000 0.521 274 G N -1.875 106.924 108.800 -0.001 0.000 4.773 274 G HA2 0.552 4.513 3.960 0.000 0.000 0.269 274 G HA3 0.552 4.513 3.960 0.000 0.000 0.269 274 G C -0.186 174.714 174.900 -0.001 0.000 0.992 274 G CA 0.681 45.781 45.100 -0.001 0.000 0.775 274 G HN 1.164 nan 8.290 nan 0.000 0.471 275 V N -1.340 118.574 119.914 -0.001 0.000 3.147 275 V HA 1.041 5.161 4.120 0.000 0.000 0.306 275 V C -0.216 175.877 176.094 -0.001 0.000 1.209 275 V CA -0.321 61.979 62.300 -0.001 0.000 1.023 275 V CB 1.768 33.590 31.823 -0.001 0.000 1.059 275 V HN 0.617 nan 8.190 nan 0.000 0.435 276 T N 0.916 115.469 114.554 -0.001 0.000 2.896 276 T HA 1.038 5.388 4.350 0.000 0.000 0.297 276 T C -0.192 174.507 174.700 -0.001 0.000 1.108 276 T CA -0.166 61.933 62.100 -0.001 0.000 1.004 276 T CB 1.370 70.238 68.868 -0.001 0.000 1.159 276 T HN 2.157 nan 8.240 nan 0.000 0.499 277 R N 1.108 121.607 120.500 -0.001 0.000 2.363 277 R HA 0.735 5.075 4.340 0.000 0.000 0.297 277 R C -0.171 176.128 176.300 -0.001 0.000 1.208 277 R CA 0.144 56.243 56.100 -0.002 0.000 1.121 277 R CB -1.064 29.235 30.300 -0.002 0.000 1.124 277 R HN 1.263 nan 8.270 nan 0.000 0.561 278 D N -0.133 120.267 120.400 -0.001 0.000 2.341 278 D HA 0.678 5.318 4.640 0.000 0.000 0.245 278 D C 1.589 177.888 176.300 -0.001 0.000 1.106 278 D CA 0.443 54.442 54.000 -0.001 0.000 0.905 278 D CB 1.048 41.847 40.800 -0.001 0.000 1.202 278 D HN 2.191 nan 8.370 nan 0.000 0.426 279 L N -1.721 119.501 121.223 -0.001 0.000 4.429 279 L HA 0.226 4.566 4.340 0.000 0.000 0.422 279 L C 2.086 178.956 176.870 -0.001 0.000 1.149 279 L CA 2.255 57.095 54.840 -0.001 0.000 0.972 279 L CB -3.071 38.987 42.059 -0.001 0.000 2.059 279 L HN 2.815 nan 8.230 nan 0.000 0.870 280 K N -2.646 117.754 120.400 -0.001 0.000 3.257 280 K HA 0.372 4.692 4.320 0.000 0.000 0.270 280 K C 1.572 178.171 176.600 -0.002 0.000 0.984 280 K CA 2.569 58.855 56.287 -0.001 0.000 0.739 280 K CB -2.302 30.198 32.500 -0.001 0.000 1.351 280 K HN 3.184 nan 8.250 nan 0.000 0.463 281 G N -2.453 106.346 108.800 -0.002 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 0.766 175.664 174.900 -0.003 0.000 1.271 281 G CA 0.836 45.935 45.100 -0.002 0.000 0.982 281 G HN 1.990 nan 8.290 nan 0.000 0.318 282 Q N 0.477 120.275 119.800 -0.002 0.000 2.269 282 Q HA 0.632 4.972 4.340 0.000 0.000 0.300 282 Q C 0.230 176.228 176.000 -0.002 0.000 1.070 282 Q CA 0.681 56.483 55.803 -0.002 0.000 0.957 282 Q CB 0.090 28.827 28.738 -0.002 0.000 1.131 282 Q HN 1.998 nan 8.270 nan 0.000 0.377 283 A N 2.491 125.310 122.820 -0.002 0.000 2.260 283 A HA 0.822 5.142 4.320 0.000 0.000 0.308 283 A C 0.518 178.101 177.584 -0.002 0.000 1.254 283 A CA 0.399 52.435 52.037 -0.002 0.000 0.874 283 A CB 0.394 19.393 19.000 -0.002 0.000 1.153 283 A HN 1.652 nan 8.150 nan 0.000 0.527 284 T N 0.482 115.035 114.554 -0.002 0.000 2.886 284 T HA 0.799 5.149 4.350 0.000 0.000 0.292 284 T C -0.244 174.455 174.700 -0.001 0.000 1.012 284 T CA -0.022 62.077 62.100 -0.001 0.000 0.982 284 T CB 1.238 70.105 68.868 -0.001 0.000 1.018 284 T HN 1.819 nan 8.240 nan 0.000 0.451 285 A N 0.787 123.606 122.820 -0.001 0.000 2.435 285 A HA 1.046 5.366 4.320 0.000 0.000 0.296 285 A C -0.539 177.044 177.584 -0.001 0.000 1.147 285 A CA -0.240 51.797 52.037 -0.001 0.000 0.775 285 A CB 0.817 19.816 19.000 -0.001 0.000 1.340 285 A HN 2.228 nan 8.150 nan 0.000 0.427 286 L N 0.181 121.404 121.223 -0.001 0.000 2.372 286 L HA 0.896 5.236 4.340 0.000 0.000 0.273 286 L C -0.185 176.684 176.870 -0.001 0.000 0.989 286 L CA -0.271 54.569 54.840 -0.001 0.000 0.841 286 L CB 0.162 42.221 42.059 -0.001 0.000 1.225 286 L HN 1.927 nan 8.230 nan 0.000 0.414 287 V N 1.716 121.629 119.914 -0.001 0.000 3.046 287 V HA 0.977 5.097 4.120 0.000 0.000 0.316 287 V C 0.333 176.427 176.094 -0.001 0.000 1.104 287 V CA -0.530 61.770 62.300 -0.001 0.000 1.006 287 V CB 1.926 33.749 31.823 -0.001 0.000 1.058 287 V HN 2.116 nan 8.190 nan 0.000 0.440 288 V N 2.079 121.993 119.914 -0.000 0.000 2.347 288 V HA 0.723 4.843 4.120 0.000 0.000 0.280 288 V C 0.357 176.451 176.094 -0.000 0.000 1.021 288 V CA -0.230 62.070 62.300 -0.000 0.000 0.847 288 V CB 0.415 32.237 31.823 -0.000 0.000 0.990 288 V HN 1.569 nan 8.190 nan 0.000 0.444 289 N N 3.040 121.740 118.700 -0.000 0.000 2.294 289 N HA 0.520 5.260 4.740 0.000 0.000 0.248 289 N C 1.596 177.106 175.510 -0.000 0.000 1.300 289 N CA 0.488 53.538 53.050 -0.000 0.000 0.925 289 N CB 0.602 39.088 38.487 -0.000 0.000 1.188 289 N HN 1.848 nan 8.380 nan 0.000 0.512 290 A N -1.466 121.354 122.820 -0.000 0.000 2.019 290 A HA 0.159 4.479 4.320 0.000 0.000 0.219 290 A C 2.332 179.916 177.584 -0.000 0.000 1.164 290 A CA 2.412 54.449 52.037 -0.000 0.000 0.644 290 A CB -1.110 17.890 19.000 -0.000 0.000 0.805 290 A HN 1.327 nan 8.150 nan 0.000 0.449 291 Q N -1.133 118.667 119.800 -0.000 0.000 2.291 291 Q HA 0.335 4.675 4.340 0.000 0.000 0.211 291 Q C 0.882 176.882 176.000 -0.000 0.000 0.925 291 Q CA 1.636 57.438 55.803 -0.000 0.000 0.949 291 Q CB -2.235 26.503 28.738 -0.000 0.000 1.015 291 Q HN 1.928 nan 8.270 nan 0.000 0.477 292 N N -2.412 116.288 118.700 -0.000 0.000 2.678 292 N HA -0.124 4.616 4.740 0.000 0.000 0.250 292 N C 0.486 175.996 175.510 -0.000 0.000 1.136 292 N CA 2.156 55.206 53.050 -0.000 0.000 0.757 292 N CB -2.503 35.984 38.487 -0.000 0.000 1.135 292 N HN 1.610 nan 8.380 nan 0.000 0.565 293 K N -0.633 119.767 120.400 -0.000 0.000 2.156 293 K HA 1.018 5.338 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 0.127 56.413 56.287 -0.000 0.000 0.849 293 K CB 0.987 33.487 32.500 -0.000 0.000 1.100 293 K HN 1.864 nan 8.250 nan 0.000 0.434 294 V N 0.726 120.640 119.914 -0.000 0.000 2.530 294 V HA 0.695 4.815 4.120 0.000 0.000 0.282 294 V C 0.447 176.541 176.094 -0.000 0.000 1.048 294 V CA 0.242 62.542 62.300 -0.000 0.000 0.997 294 V CB 0.278 32.101 31.823 -0.000 0.000 0.987 294 V HN 1.204 nan 8.190 nan 0.000 0.477 295 E N 2.603 122.802 120.200 -0.001 0.000 2.281 295 E HA 0.969 5.319 4.350 0.000 0.000 0.257 295 E C -0.545 176.055 176.600 -0.001 0.000 0.971 295 E CA -0.160 56.240 56.400 -0.001 0.000 0.839 295 E CB 1.720 31.420 29.700 -0.001 0.000 1.238 295 E HN 2.509 nan 8.360 nan 0.000 0.412 296 L N 0.188 121.411 121.223 -0.001 0.000 2.401 296 L HA 0.942 5.282 4.340 0.000 0.000 0.263 296 L C 0.316 177.185 176.870 -0.001 0.000 1.004 296 L CA -0.232 54.607 54.840 -0.001 0.000 0.881 296 L CB 0.019 42.077 42.059 -0.001 0.000 1.219 296 L HN 1.282 nan 8.230 nan 0.000 0.441 297 R N 2.181 122.681 120.500 -0.001 0.000 2.514 297 R HA 0.966 5.306 4.340 0.000 0.000 0.301 297 R C -0.143 176.156 176.300 -0.001 0.000 0.962 297 R CA 0.101 56.201 56.100 -0.001 0.000 0.882 297 R CB 0.994 31.294 30.300 -0.001 0.000 1.143 297 R HN 2.353 nan 8.270 nan 0.000 0.452 298 V N 1.288 121.202 119.914 -0.001 0.000 2.432 298 V HA 0.754 4.874 4.120 0.000 0.000 0.271 298 V C 0.866 176.959 176.094 -0.001 0.000 1.046 298 V CA -0.114 62.185 62.300 -0.001 0.000 0.945 298 V CB 0.593 32.415 31.823 -0.002 0.000 0.992 298 V HN 1.368 nan 8.190 nan 0.000 0.471 299 I N 3.581 124.150 120.570 -0.001 0.000 2.783 299 I HA 0.935 5.105 4.170 0.000 0.000 0.312 299 I C 0.606 176.722 176.117 -0.002 0.000 0.988 299 I CA -0.583 60.716 61.300 -0.001 0.000 1.182 299 I CB 1.103 39.102 38.000 -0.001 0.000 1.368 299 I HN 1.041 nan 8.210 nan 0.000 0.511 300 K N 3.234 123.633 120.400 -0.002 0.000 3.122 300 K HA 0.841 5.161 4.320 0.000 0.000 0.193 300 K C -0.037 176.562 176.600 -0.002 0.000 1.141 300 K CA 0.159 56.444 56.287 -0.002 0.000 0.975 300 K CB 0.341 32.840 32.500 -0.002 0.000 1.173 300 K HN 2.394 nan 8.250 nan 0.000 0.546 301 A N 0.343 123.161 122.820 -0.003 0.000 2.320 301 A HA 0.587 4.907 4.320 0.000 0.000 0.287 301 A C 0.967 178.549 177.584 -0.005 0.000 1.181 301 A CA 0.472 52.507 52.037 -0.003 0.000 0.831 301 A CB -0.120 18.878 19.000 -0.003 0.000 1.102 301 A HN 0.744 nan 8.150 nan 0.000 0.513 302 D N 1.629 122.025 120.400 -0.006 0.000 2.766 302 D HA 0.412 5.052 4.640 0.000 0.000 0.284 302 D C 1.331 177.625 176.300 -0.010 0.000 1.050 302 D CA 1.083 55.078 54.000 -0.009 0.000 0.945 302 D CB -0.312 40.481 40.800 -0.011 0.000 1.272 302 D HN 1.048 nan 8.370 nan 0.000 0.482 303 R N -0.874 119.620 120.500 -0.010 0.000 2.652 303 R HA 0.848 5.188 4.340 0.000 0.000 0.271 303 R C 0.215 176.511 176.300 -0.007 0.000 1.129 303 R CA 0.352 56.446 56.100 -0.010 0.000 1.200 303 R CB -0.381 29.913 30.300 -0.010 0.000 1.146 303 R HN 1.477 nan 8.270 nan 0.000 0.581 304 V N -0.650 119.260 119.914 -0.007 0.000 2.498 304 V HA 0.671 4.791 4.120 0.000 0.000 0.283 304 V C -0.056 176.036 176.094 -0.004 0.000 1.015 304 V CA -0.241 62.056 62.300 -0.005 0.000 0.867 304 V CB 1.115 32.935 31.823 -0.004 0.000 1.025 304 V HN 1.502 nan 8.190 nan 0.000 0.441 305 I N 3.766 124.334 120.570 -0.003 0.000 2.330 305 I HA 0.871 5.041 4.170 0.000 0.000 0.289 305 I C 1.304 177.420 176.117 -0.001 0.000 1.001 305 I CA 0.412 61.711 61.300 -0.002 0.000 1.193 305 I CB 0.451 38.450 38.000 -0.001 0.000 1.345 305 I HN 2.439 nan 8.210 nan 0.000 0.461 306 G N 3.293 112.093 108.800 -0.001 0.000 3.729 306 G HA2 -0.224 3.737 3.960 0.000 0.000 0.327 306 G HA3 -0.224 3.737 3.960 0.000 0.000 0.327 306 G C 0.681 175.580 174.900 -0.001 0.000 1.293 306 G CA 1.559 46.658 45.100 -0.001 0.000 1.011 306 G HN 2.212 nan 8.290 nan 0.000 0.673 307 D N -0.359 120.040 120.400 -0.001 0.000 2.516 307 D HA 0.708 5.348 4.640 0.000 0.000 0.241 307 D C 0.859 177.159 176.300 -0.001 0.000 1.246 307 D CA 1.626 55.625 54.000 -0.001 0.000 0.808 307 D CB -0.172 40.628 40.800 -0.001 0.000 1.147 307 D HN 1.325 nan 8.370 nan 0.000 0.527 308 K N -1.169 119.230 120.400 -0.001 0.000 2.185 308 K HA 0.801 5.121 4.320 0.000 0.000 0.240 308 K C -0.380 176.219 176.600 -0.002 0.000 0.983 308 K CA -0.113 56.173 56.287 -0.001 0.000 0.873 308 K CB 0.427 32.926 32.500 -0.001 0.000 1.118 308 K HN 1.185 nan 8.250 nan 0.000 0.441 309 W N -0.221 121.078 121.300 -0.002 0.000 2.532 309 W HA 0.625 5.285 4.660 0.000 0.000 0.321 309 W C 0.041 176.559 176.519 -0.002 0.000 1.037 309 W CA -0.798 56.545 57.345 -0.002 0.000 1.220 309 W CB -0.336 29.122 29.460 -0.002 0.000 1.361 309 W HN 1.331 nan 8.180 nan 0.000 0.468 310 L N 2.999 124.220 121.223 -0.002 0.000 2.536 310 L HA 0.618 4.958 4.340 0.000 0.000 0.282 310 L C 0.452 177.321 176.870 -0.002 0.000 1.147 310 L CA -0.074 54.765 54.840 -0.002 0.000 0.936 310 L CB -0.604 41.453 42.059 -0.002 0.000 1.279 310 L HN 1.851 nan 8.230 nan 0.000 0.461 311 V N 3.388 123.301 119.914 -0.001 0.000 2.397 311 V HA 0.538 4.658 4.120 0.000 0.000 0.262 311 V C 1.404 177.498 176.094 -0.000 0.000 1.047 311 V CA 0.622 62.922 62.300 -0.001 0.000 1.003 311 V CB -0.297 31.526 31.823 -0.001 0.000 1.037 311 V HN 1.138 nan 8.190 nan 0.000 0.480 312 T N 3.005 117.558 114.554 -0.000 0.000 2.857 312 T HA 0.446 4.796 4.350 0.000 0.000 0.266 312 T C 0.847 175.548 174.700 0.001 0.000 1.048 312 T CA 2.076 64.177 62.100 0.001 0.000 1.139 312 T CB -0.021 68.847 68.868 0.001 0.000 0.874 312 T HN 1.751 nan 8.240 nan 0.000 0.455 313 E N -0.753 119.447 120.200 0.000 0.000 2.404 313 E HA 0.546 4.896 4.350 0.000 0.000 0.298 313 E C 0.213 176.813 176.600 -0.000 0.000 0.908 313 E CA 0.024 56.425 56.400 0.000 0.000 0.808 313 E CB 0.462 30.162 29.700 0.001 0.000 1.380 313 E HN 1.004 nan 8.360 nan 0.000 0.392 314 G N -0.979 107.821 108.800 -0.000 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 0.281 175.180 174.900 -0.001 0.000 0.872 314 G CA 0.724 45.823 45.100 -0.001 0.000 0.872 314 G HN 1.918 nan 8.290 nan 0.000 0.442 315 L N 0.347 121.570 121.223 -0.000 0.000 2.482 315 L HA 0.934 5.274 4.340 0.000 0.000 0.269 315 L C -0.027 176.843 176.870 -0.000 0.000 0.967 315 L CA 0.308 55.147 54.840 -0.000 0.000 0.851 315 L CB 0.159 42.218 42.059 -0.000 0.000 1.242 315 L HN 0.980 nan 8.230 nan 0.000 0.404 316 N N 1.445 120.145 118.700 -0.000 0.000 2.418 316 N HA 0.930 5.670 4.740 0.000 0.000 0.283 316 N C 0.685 176.195 175.510 -0.000 0.000 1.267 316 N CA -0.147 52.903 53.050 -0.000 0.000 0.975 316 N CB 0.898 39.385 38.487 -0.000 0.000 1.167 316 N HN 2.348 nan 8.380 nan 0.000 0.581 317 A N -1.528 121.292 122.820 -0.000 0.000 2.454 317 A HA 0.582 4.902 4.320 0.000 0.000 0.260 317 A C 1.614 179.198 177.584 -0.000 0.000 1.106 317 A CA 0.844 52.880 52.037 -0.000 0.000 0.780 317 A CB -0.834 18.166 19.000 -0.000 0.000 1.044 317 A HN 2.402 nan 8.150 nan 0.000 0.498 318 G N 0.760 109.560 108.800 -0.000 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 0.518 175.418 174.900 -0.000 0.000 1.052 318 G CA 0.558 45.658 45.100 -0.000 0.000 0.675 318 G HN 1.638 nan 8.290 nan 0.000 0.504 319 D N 0.911 121.311 120.400 -0.000 0.000 2.515 319 D HA 0.578 5.218 4.640 0.000 0.000 0.230 319 D C 0.406 176.706 176.300 -0.000 0.000 1.181 319 D CA 1.842 55.842 54.000 -0.000 0.000 0.875 319 D CB -0.132 40.668 40.800 -0.000 0.000 1.213 319 D HN 1.704 nan 8.370 nan 0.000 0.478 320 K N -0.556 119.844 120.400 -0.000 0.000 2.293 320 K HA 0.724 5.044 4.320 0.000 0.000 0.267 320 K C 0.059 176.659 176.600 -0.000 0.000 1.010 320 K CA 0.128 56.415 56.287 -0.000 0.000 0.875 320 K CB 0.532 33.032 32.500 -0.000 0.000 1.106 320 K HN 1.771 nan 8.250 nan 0.000 0.450 321 I N 1.190 121.760 120.570 -0.000 0.000 2.315 321 I HA 0.724 4.894 4.170 0.000 0.000 0.291 321 I C 0.793 176.910 176.117 -0.000 0.000 1.006 321 I CA -0.919 60.380 61.300 -0.000 0.000 1.265 321 I CB 0.125 38.125 38.000 -0.001 0.000 1.387 321 I HN 1.093 nan 8.210 nan 0.000 0.475 322 I N 4.636 125.206 120.570 -0.000 0.000 2.494 322 I HA 0.679 4.849 4.170 0.000 0.000 0.289 322 I C 1.055 177.172 176.117 -0.000 0.000 1.106 322 I CA 0.460 61.760 61.300 -0.000 0.000 1.369 322 I CB -0.394 37.605 38.000 -0.000 0.000 1.410 322 I HN 1.200 nan 8.210 nan 0.000 0.523 323 T N 3.116 117.669 114.554 -0.000 0.000 3.082 323 T HA 0.535 4.885 4.350 0.000 0.000 0.235 323 T C 1.246 175.946 174.700 -0.000 0.000 0.991 323 T CA 0.977 63.076 62.100 -0.000 0.000 1.220 323 T CB -0.194 68.673 68.868 -0.000 0.000 0.909 323 T HN 1.404 nan 8.240 nan 0.000 0.424 324 E N 0.976 121.176 120.200 -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 -0.338 56.062 56.400 -0.000 0.000 0.834 324 E CB -0.470 29.230 29.700 -0.000 0.000 1.111 324 E HN 1.207 nan 8.360 nan 0.000 0.417 325 G N -0.831 107.969 108.800 -0.000 0.000 4.362 325 G HA2 0.233 4.193 3.960 0.000 0.000 0.220 325 G HA3 0.233 4.193 3.960 0.000 0.000 0.220 325 G C 1.259 176.159 174.900 -0.000 0.000 0.795 325 G CA 0.484 45.584 45.100 -0.000 0.000 0.920 325 G HN 1.461 nan 8.290 nan 0.000 0.715 326 L N -0.001 121.221 121.223 -0.000 0.000 2.558 326 L HA 0.739 5.079 4.340 0.000 0.000 0.225 326 L C 2.521 179.390 176.870 -0.000 0.000 1.128 326 L CA 2.376 57.216 54.840 -0.000 0.000 0.868 326 L CB -1.670 40.388 42.059 -0.000 0.000 1.006 326 L HN 0.707 nan 8.230 nan 0.000 0.454 327 Q N -0.978 118.821 119.800 -0.000 0.000 2.439 327 Q HA 0.313 4.653 4.340 0.000 0.000 0.211 327 Q C 1.019 177.019 176.000 -0.000 0.000 0.978 327 Q CA 2.105 57.907 55.803 -0.000 0.000 0.897 327 Q CB -1.221 27.517 28.738 -0.000 0.000 0.956 327 Q HN 2.132 nan 8.270 nan 0.000 0.483 328 F N -3.080 116.869 119.950 -0.000 0.000 3.667 328 F HA 0.644 5.171 4.527 0.000 0.000 0.396 328 F C -0.385 175.415 175.800 -0.000 0.000 1.173 328 F CA -0.646 57.354 58.000 -0.000 0.000 1.453 328 F CB -0.037 38.962 39.000 -0.000 0.000 2.117 328 F HN 0.781 nan 8.300 nan 0.000 0.789 329 V N -0.685 119.229 119.914 -0.000 0.000 3.098 329 V HA 1.132 5.252 4.120 0.000 0.000 0.310 329 V C -0.566 175.528 176.094 -0.000 0.000 1.515 329 V CA -0.304 61.995 62.300 -0.000 0.000 1.020 329 V CB 1.016 32.839 31.823 -0.000 0.000 1.053 329 V HN 2.597 nan 8.190 nan 0.000 0.476 330 Q N 0.451 120.250 119.800 -0.000 0.000 2.617 330 Q HA 0.672 5.012 4.340 0.000 0.000 0.270 330 Q C -3.209 172.791 176.000 -0.000 0.000 0.967 330 Q CA -0.554 55.248 55.803 -0.000 0.000 0.887 330 Q CB 0.800 29.538 28.738 -0.000 0.000 1.516 330 Q HN 1.349 nan 8.270 nan 0.000 0.395 331 P HA 0.523 nan 4.420 nan 0.000 0.276 331 P C 0.734 178.034 177.300 -0.000 0.000 1.253 331 P CA 1.121 64.221 63.100 -0.000 0.000 0.766 331 P CB 0.585 32.285 31.700 -0.001 0.000 0.845 332 G N 0.579 109.379 108.800 -0.000 0.000 2.198 332 G HA2 0.075 4.035 3.960 0.000 0.000 0.156 332 G HA3 0.075 4.035 3.960 0.000 0.000 0.156 332 G C -0.216 174.683 174.900 -0.000 0.000 1.012 332 G CA -0.185 44.915 45.100 -0.000 0.000 0.692 332 G HN 0.785 nan 8.290 nan 0.000 0.492 333 V N -1.019 118.895 119.914 -0.000 0.000 3.019 333 V HA 1.030 5.150 4.120 0.000 0.000 0.317 333 V C 0.078 176.171 176.094 -0.000 0.000 1.094 333 V CA 0.073 62.373 62.300 -0.000 0.000 1.000 333 V CB 1.444 33.267 31.823 -0.000 0.000 1.060 333 V HN 1.157 nan 8.190 nan 0.000 0.443 334 E N 0.526 120.726 120.200 -0.000 0.000 2.250 334 E HA 1.000 5.350 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 1.536 31.235 29.700 -0.000 0.000 1.151 334 E HN 2.659 nan 8.360 nan 0.000 0.412 335 V N -2.298 117.616 119.914 -0.000 0.000 3.187 335 V HA 0.936 5.056 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 -0.458 61.841 62.300 -0.000 0.000 1.042 335 V CB 0.962 32.785 31.823 -0.000 0.000 1.089 335 V HN 1.167 nan 8.190 nan 0.000 0.471 336 K N 0.320 120.720 120.400 -0.000 0.000 2.123 336 K HA 0.932 5.252 4.320 0.000 0.000 0.259 336 K C 0.102 176.702 176.600 -0.000 0.000 0.960 336 K CA -0.001 56.286 56.287 -0.000 0.000 0.872 336 K CB 1.002 33.502 32.500 -0.000 0.000 1.079 336 K HN 2.631 nan 8.250 nan 0.000 0.440 337 T N 0.484 115.037 114.554 -0.000 0.000 2.832 337 T HA 0.591 4.941 4.350 0.000 0.000 0.313 337 T C -0.055 174.645 174.700 -0.000 0.000 1.035 337 T CA 0.005 62.105 62.100 -0.000 0.000 0.950 337 T CB -0.443 68.425 68.868 -0.000 0.000 0.984 337 T HN 1.554 nan 8.240 nan 0.000 0.486 338 V N 4.314 124.228 119.914 -0.000 0.000 2.326 338 V HA 0.683 4.803 4.120 0.000 0.000 0.281 338 V C -2.145 173.948 176.094 -0.000 0.000 1.015 338 V CA -2.270 60.030 62.300 -0.000 0.000 0.823 338 V CB 0.785 32.608 31.823 -0.000 0.000 1.009 338 V HN 0.636 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 -0.000 0.000 0.800 339 P CB 0.000 31.700 31.700 -0.000 0.000 0.726